 Entering Gaussian System, Link 0=g16
 Input=NiComplex_LCPBE_augccpVDZr.in
 Output=NiComplex_LCPBE_augccpVDZr.log
 AtFile(1): /user/pierpa/basis_sets/augccpVDZ.gbs
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            ****
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            ****
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            ****
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            ****
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            ****
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            ****
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            ****
            -Mn     0
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                  1.349768D+05          -8.570592D-06
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            S    20   1.00
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                  5.931155D+05          -3.282099D-06
                  1.349768D+05          -1.667433D-05
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            S    1   1.00
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            ****
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                  1.409320D+00           3.573010D-01
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                  5.188690D+01          -2.607900D-02
                  1.934190D+01          -1.082310D-01
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            ****
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                  8.759500D-02          -6.671210D-03
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            S    20   1.00
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                  8.715234D+05           1.552973D-06
                  1.983350D+05           8.161259D-06
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                  8.715234D+05          -4.336894D-06
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            P    16   1.00
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                  7.182361D+02           6.450000D-04
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            P    16   1.00
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                  1.747518D+00           3.609760D-01
                  6.995600D-01           2.716570D-01
                  2.516080D-01           1.049810D-01
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                  6.144981D+01           2.617600D-02
                  2.305689D+01           1.113670D-01
                  9.577739D+00           3.045810D-01
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                  6.995600D-01          -5.388760D-01
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            F    1   1.00
                  5.486100D-01           1.000000D+00
            ****
            -Ga     0
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                  7.271900D+04           1.604700D-03
                  1.655200D+04           8.340200D-03
                  4.687800D+03           3.402480D-02
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            S    14   1.00
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            D    1   1.00
                  0.0537000              1.0000000
            ****
            -Ge     0
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            S    14   1.00
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            ****
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            ****
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            ****
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                  1.060579D+03           1.274240D-02
                  3.422081D+02           6.364650D-02
                  1.289984D+02           2.085635D-01
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                  9.507300D+00           1.003820D-01
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                  1.750446D+00           2.713900D-03
                  5.291900D-01          -6.977000D-04
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                  1.060579D+03          -5.221200D-03
                  3.422081D+02          -2.684630D-02
                  1.289984D+02          -9.158230D-02
                  5.308722D+01          -1.968164D-01
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                  4.083055D+00           5.981592D-01
                  1.750446D+00           2.750453D-01
                  5.291900D-01           1.277060D-02
                  1.643690D-01          -1.013500D-03
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                  4.474270D+03           1.701000D-04
                  1.060579D+03           1.406400D-03
                  3.422081D+02           7.396300D-03
                  1.289984D+02           2.482540D-02
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                  2.295942D+01           4.121320D-02
                  9.507300D+00          -8.760570D-02
                  4.083055D+00          -2.440586D-01
                  1.750446D+00          -2.950070D-02
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            D    5   1.00
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                  3.346525D+01           1.321620D-01
                  1.183046D+01           3.633484D-01
                  4.339771D+00           4.929582D-01
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            D    1   1.00
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            ****
            -Y     0
            S    7   1.00
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                 16.6827000             -0.0497340
                 10.4235000              0.1315590
                  3.0952600             -0.5243820
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                  0.3225670              0.4639580
                  0.0690850              0.0204860
            S    7   1.00
                 29.2935000             -0.0013580
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                 10.4235000             -0.0375720
                  3.0952600              0.1741090
                  0.7079710             -0.3385090
                  0.3225670             -0.3354170
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            S    7   1.00
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                 16.6827000             -0.0574010
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                  3.0952600             -0.3769430
                  0.7079710              1.2026360
                  0.3225670             -0.4875820
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            S    1   1.00
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            P    6   1.00
                  9.0271500              0.0203960
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                  0.4727970              0.4983480
                  0.2197340              0.1957420
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                  0.9906740             -0.1495270
                  0.4727970             -0.2243370
                  0.2197340             -0.0114700
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            P    6   1.00
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                  4.0242700             -0.0963010
                  0.9906740              0.2986850
                  0.4727970              0.8892190
                  0.2197340             -1.4854780
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            P    1   1.00
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            D    5   1.00
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                  0.5614050              0.2962740
                  0.2267020              0.3908730
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            D    5   1.00
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                  1.3201900             -0.1499100
                  0.5614050             -0.3732930
                  0.2267020             -0.3129870
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Zr     0
            S    7   1.00
                 53.4460000              0.0014860
                 17.0981000             -0.0365920
                 10.6875000              0.1321550
                  3.3913400             -0.5464540
                  0.7884750              0.8022910
                  0.3599820              0.4583040
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            S    7   1.00
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                 10.6875000             -0.0390430
                  3.3913400              0.1847170
                  0.7884750             -0.3584690
                  0.3599820             -0.3208280
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            S    7   1.00
                 53.4460000              0.0028110
                 17.0981000             -0.0412920
                 10.6875000              0.1148910
                  3.3913400             -0.4348090
                  0.7884750              1.4174320
                  0.3599820             -0.7286190
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            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                  9.9011600              0.0214360
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                  1.0931000              0.4543260
                  0.5187860              0.4991190
                  0.2363630              0.1777830
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            P    6   1.00
                  9.9011600             -0.0058310
                  4.4181900              0.0481520
                  1.0931000             -0.1600800
                  0.5187860             -0.2201350
                  0.2363630              0.0355150
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            P    6   1.00
                  9.9011600             -0.0078290
                  4.4181900              0.0660080
                  1.0931000             -0.2113740
                  0.5187860             -0.3575490
                  0.2363630              0.1703870
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            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  0.6923540              0.3219090
                  0.2904140              0.3998190
                  0.1158780              0.3194760
            D    5   1.00
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                  1.5708900             -0.1579890
                  0.6923540             -0.3979000
                  0.2904140             -0.2555990
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
                  0.3272000              1.0000000
            F    1   1.00
                  0.0891000              1.0000000
            ****
            -Nb     0
            S    7   1.00
                 80.8096000              0.0008890
                 17.9220000             -0.0347930
                 11.2050000              0.1389100
                  3.6990100             -0.5655680
                  0.8712090              0.8147210
                  0.3974440              0.4547970
                  0.0854690              0.0200510
            S    7   1.00
                 80.8096000             -0.0002000
                 17.9220000              0.0093020
                 11.2050000             -0.0414910
                  3.6990100              0.1923710
                  0.8712090             -0.3713520
                  0.3974440             -0.3068350
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            S    7   1.00
                 80.8096000              0.0015640
                 17.9220000             -0.0382840
                 11.2050000              0.1209450
                  3.6990100             -0.4647790
                  0.8712090              1.5031600
                  0.3974440             -0.8262330
                  0.0854690             -1.5845850
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 10.6457000              0.0234360
                  4.8235100             -0.1683110
                  1.2030900              0.4693810
                  0.5695080              0.4980520
                  0.2569700              0.1675400
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            P    6   1.00
                 10.6457000             -0.0064960
                  4.8235100              0.0513810
                  1.2030900             -0.1706080
                  0.5695080             -0.2198720
                  0.2569700              0.0561670
                  0.0929460              0.6165950
            P    6   1.00
                 10.6457000             -0.0091300
                  4.8235100              0.0732300
                  1.2030900             -0.2370360
                  0.5695080             -0.3685640
                  0.2569700              0.2364390
                  0.0929460              0.8267330
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  4.5456300             -0.0104650
                  1.8272300              0.1305530
                  0.8257640              0.3347580
                  0.3551560              0.4020270
                  0.1447240              0.3008350
            D    5   1.00
                  4.5456300              0.0105280
                  1.8272300             -0.1615000
                  0.8257640             -0.4113720
                  0.3551560             -0.2117820
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            D    1   1.00
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            D    1   1.00
                  0.0204000              1.0000000
            F    1   1.00
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            F    1   1.00
                  0.1387000              1.0000000
            ****
            -Mo     0
            S    7   1.00
                106.9780000              0.0007350
                 18.8824000             -0.0350900
                 11.8077000              0.1473480
                  4.0211800             -0.5833630
                  0.9568160              0.8256350
                  0.4356920              0.4523110
                  0.0925180              0.0190550
            S    7   1.00
                106.9780000             -0.0001760
                 18.8824000              0.0093320
                 11.8077000             -0.0438110
                  4.0211800              0.1972320
                  0.9568160             -0.3773110
                  0.4356920             -0.2939670
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            S    7   1.00
                106.9780000              0.0011660
                 18.8824000             -0.0376070
                 11.8077000              0.1259800
                  4.0211800             -0.4752370
                  0.9568160              1.4989830
                  0.4356920             -0.8223450
                  0.0925180             -1.5606240
            S    1   1.00
                  0.0348540              1.0000000
            S    1   1.00
                  0.0131000              1.0000000
            P    6   1.00
                 11.4118000              0.0253450
                  5.2453500             -0.1752130
                  1.3188400              0.4812720
                  0.6229830              0.4972610
                  0.2791080              0.1595550
                  0.1005260              0.0075430
            P    6   1.00
                 11.4118000             -0.0070220
                  5.2453500              0.0533390
                  1.3188400             -0.1756430
                  0.6229830             -0.2162130
                  0.2791080              0.0679580
                  0.1005260              0.6128160
            P    6   1.00
                 11.4118000             -0.0104200
                  5.2453500              0.0798670
                  1.3188400             -0.2629000
                  0.6229830             -0.3651840
                  0.2791080              0.2866730
                  0.1005260              0.8002580
            P    1   1.00
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            P    1   1.00
                  0.0131000              1.0000000
            D    5   1.00
                  5.2576100             -0.0147610
                  2.1046200              0.1319820
                  0.9582010              0.3470860
                  0.4140470              0.4054710
                  0.1684500              0.2880580
            D    5   1.00
                  5.2576100              0.0154390
                  2.1046200             -0.1606210
                  0.9582010             -0.4232290
                  0.4140470             -0.1923390
                  0.1684500              0.5314590
            D    1   1.00
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            D    1   1.00
                  0.0231000              1.0000000
            F    1   1.00
                  0.6007000              1.0000000
            F    1   1.00
                  0.1850000              1.0000000
            ****
            -Tc     0
            S    7   1.00
                132.6560000              0.0006860
                 19.8986000             -0.0360010
                 12.4450000              0.1564650
                  4.3605000             -0.5995730
                  1.0443600              0.8357100
                  0.4741590              0.4490550
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            S    7   1.00
                132.6560000             -0.0001680
                 19.8986000              0.0093110
                 12.4450000             -0.0455350
                  4.3605000              0.1986020
                  1.0443600             -0.3749740
                  0.4741590             -0.2817600
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            S    7   1.00
                132.6560000              0.0009800
                 19.8986000             -0.0378410
                 12.4450000              0.1317670
                  4.3605000             -0.4834180
                  1.0443600              1.4848540
                  0.4741590             -0.8047310
                  0.0987360             -1.5511910
            S    1   1.00
                  0.0367360              1.0000000
            S    1   1.00
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            P    6   1.00
                 12.1789000              0.0273140
                  5.6848400             -0.1814030
                  1.4398300              0.4908910
                  0.6789090              0.4965410
                  0.3025150              0.1532990
                  0.1073070              0.0067000
            P    6   1.00
                 12.1789000             -0.0074300
                  5.6848400              0.0541370
                  1.4398300             -0.1762270
                  0.6789090             -0.2096540
                  0.3025150              0.0734980
                  0.1073070              0.6070490
            P    6   1.00
                 12.1789000             -0.0116300
                  5.6848400              0.0854050
                  1.4398300             -0.2844050
                  0.6789090             -0.3578760
                  0.3025150              0.3260330
                  0.1073070              0.7801240
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  2.3642400              0.1344070
                  1.0887100              0.3547260
                  0.4740600              0.4044790
                  0.1936070              0.2788770
            D    5   1.00
                  5.7601300              0.0169910
                  2.3642400             -0.1548960
                  1.0887100             -0.4281920
                  0.4740600             -0.1789920
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            D    1   1.00
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            D    1   1.00
                  0.0264000              1.0000000
            F    1   1.00
                  0.7228000              1.0000000
            F    1   1.00
                  0.2272000              1.0000000
            ****
            -Ru     0
            S    7   1.00
                159.3720000              0.0006730
                 20.9016000             -0.0371610
                 13.0741000              0.1665170
                  4.7147400             -0.6159540
                  1.1361200              0.8428300
                  0.5154640              0.4477630
                  0.1067670              0.0184450
            S    7   1.00
                159.3720000             -0.0001690
                 20.9016000              0.0093920
                 13.0741000             -0.0477130
                  4.7147400              0.2011130
                  1.1361200             -0.3734210
                  0.5154640             -0.2738590
                  0.1067670              0.6093840
            S    7   1.00
                159.3720000              0.0008950
                 20.9016000             -0.0396350
                 13.0741000              0.1442430
                  4.7147400             -0.5192870
                  1.1361200              1.5854040
                  0.5154640             -0.9082030
                  0.1067670             -1.4720020
            S    1   1.00
                  0.0392180              1.0000000
            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                 12.8738000              0.0299680
                  6.1475000             -0.1879300
                  1.5652400              0.4999900
                  0.7361940              0.4957320
                  0.3263170              0.1475150
                  0.1124070              0.0060880
            P    6   1.00
                 12.8738000             -0.0078010
                  6.1475000              0.0536560
                  1.5652400             -0.1719400
                  0.7361940             -0.1991700
                  0.3263170              0.0744110
                  0.1124070              0.5971370
            P    6   1.00
                 12.8738000             -0.0135020
                  6.1475000              0.0937330
                  1.5652400             -0.3159100
                  0.7361940             -0.3618000
                  0.3263170              0.4008770
                  0.1124070              0.7537660
            P    1   1.00
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            P    1   1.00
                  0.0137000              1.0000000
            D    5   1.00
                  6.2126500             -0.0245970
                  2.7853900              0.1273340
                  1.2685100              0.3570810
                  0.5517900              0.4082070
                  0.2247310              0.2812400
            D    5   1.00
                  6.2126500              0.0261160
                  2.7853900             -0.1459400
                  1.2685100             -0.4425210
                  0.5517900             -0.1690200
                  0.2247310              0.5052370
            D    1   1.00
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            D    1   1.00
                  0.0302000              1.0000000
            F    1   1.00
                  0.8500000              1.0000000
            F    1   1.00
                  0.2719000              1.0000000
            ****
            -Rh     0
            S    7   1.00
                184.6660000              0.0006920
                 21.9974000             -0.0383930
                 13.7616000              0.1760190
                  5.0872000             -0.6299250
                  1.2294000              0.8495440
                  0.5568140              0.4457290
                  0.1140670              0.0182040
            S    7   1.00
                184.6660000             -0.0001780
                 21.9974000              0.0094560
                 13.7616000             -0.0494720
                  5.0872000              0.2018670
                  1.2294000             -0.3698090
                  0.5568140             -0.2653310
                  0.1140670              0.5891540
            S    7   1.00
                184.6660000              0.0008370
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                 13.7616000              0.1506490
                  5.0872000             -0.5268510
                  1.2294000              1.5723820
                  0.5568140             -0.8876430
                  0.1140670             -1.4709450
            S    1   1.00
                  0.0414150              1.0000000
            S    1   1.00
                  0.0150000              1.0000000
            P    6   1.00
                 13.6985000              0.0318210
                  6.6247600             -0.1930280
                  1.6961300              0.5062420
                  0.7973510              0.4949020
                  0.3520340              0.1440300
                  0.1233420              0.0056080
            P    6   1.00
                 13.6985000             -0.0085830
                  6.6247600              0.0568110
                  1.6961300             -0.1801720
                  0.7973510             -0.2034110
                  0.3520340              0.0848180
                  0.1233420              0.6010570
            P    6   1.00
                 13.6985000             -0.0151640
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                  1.6961300             -0.3456410
                  0.7973510             -0.3454850
                  0.3520340              0.4221020
                  0.1233420              0.7304790
            P    1   1.00
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            P    1   1.00
                  0.0151000              1.0000000
            D    5   1.00
                 18.7370000              0.0064810
                 11.7046000             -0.0139420
                  2.2555800              0.2506820
                  0.9494110              0.4511110
                  0.3661640              0.3839990
            D    5   1.00
                 18.7370000             -0.0075900
                 11.7046000              0.0162940
                  2.2555800             -0.3347730
                  0.9494110             -0.4463960
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            D    1   1.00
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            D    1   1.00
                  0.0420000              1.0000000
            F    1   1.00
                  0.9936000              1.0000000
            F    1   1.00
                  0.3222000              1.0000000
            ****
            -Pd     0
            S    7   1.00
                208.1230000              0.0007270
                 22.8525000             -0.0409280
                 14.2986000              0.1922850
                  5.4880100             -0.6501040
                  1.3253200              0.8565530
                  0.5989570              0.4438760
                  0.1209830              0.0178500
            S    7   1.00
                208.1230000             -0.0001890
                 22.8525000              0.0098180
                 14.2986000             -0.0528760
                  5.4880100              0.2035110
                  1.3253200             -0.3639350
                  0.5989570             -0.2582190
                  0.1209830              0.5704320
            S    7   1.00
                208.1230000              0.0008000
                 22.8525000             -0.0417810
                 14.2986000              0.1593620
                  5.4880100             -0.5231230
                  1.3253200              1.4917730
                  0.5989570             -0.7916960
                  0.1209830             -1.5172540
            S    1   1.00
                  0.0434590              1.0000000
            S    1   1.00
                  0.0156000              1.0000000
            P    6   1.00
                 14.0509000              0.0379970
                  7.1390600             -0.2040770
                  1.8300700              0.5137680
                  0.8583350              0.4942400
                  0.3772750              0.1402910
                  0.1256960              0.0051570
            P    6   1.00
                 14.0509000             -0.0093130
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                  0.4340380             -0.3195670
                  0.1050310              0.6651050
            S    7   1.00
                 29.8670000              0.0324720
                 18.7203000             -0.1723550
                 11.7533000              0.3341840
                  4.5708900             -0.5725580
                  0.9478400              1.3652610
                  0.4340380             -0.6032250
                  0.1050310             -1.7315730
            S    1   1.00
                  0.0389480              1.0000000
            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                  7.3652400              0.1796820
                  4.7544000             -0.5211000
                  2.9959500              0.1911040
                  0.9941230              0.6464550
                  0.4196000              0.4240400
                  0.1182390              0.0425600
            P    6   1.00
                  7.3652400             -0.0508780
                  4.7544000              0.1495500
                  2.9959500             -0.0507540
                  0.9941230             -0.2483790
                  0.4196000             -0.1478010
                  0.1182390              0.5415390
            P    6   1.00
                  7.3652400             -0.0697670
                  4.7544000              0.2016550
                  2.9959500             -0.0482900
                  0.9941230             -0.4247200
                  0.4196000             -0.1275720
                  0.1182390              0.9415430
            P    1   1.00
                  0.0401010              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  7.5616000              0.0178690
                  4.7408700             -0.0661360
                  1.1697500              0.2554580
                  0.4793100              0.4454920
                  0.1837040              0.4029670
            D    5   1.00
                  7.5616000             -0.0205840
                  4.7408700              0.0780240
                  1.1697500             -0.3544000
                  0.4793100             -0.5155940
                  0.1837040              0.4207610
            D    1   1.00
                  0.0644090              1.0000000
            D    1   1.00
                  0.0226000              1.0000000
            F    1   1.00
                  0.3735000              1.0000000
            F    1   1.00
                  0.1286000              1.0000000
            ****
            -W     0
            S    7   1.00
                 31.1844000              0.0268990
                 19.5385000             -0.1892380
                 12.2602000              0.4339650
                  4.7203700             -0.8043720
                  1.0095700              0.9015400
                  0.4634560              0.4101950
                  0.1137920              0.0110440
            S    7   1.00
                 31.1844000             -0.0086330
                 19.5385000              0.0609770
                 12.2602000             -0.1418640
                  4.7203700              0.2797320
                  1.0095700             -0.4285050
                  0.4634560             -0.3050150
                  0.1137920              0.6713040
            S    7   1.00
                 31.1844000              0.0314780
                 19.5385000             -0.1676990
                 12.2602000              0.3282920
                  4.7203700             -0.5865250
                  1.0095700              1.4154490
                  0.4634560             -0.6488270
                  0.1137920             -1.6892530
            S    1   1.00
                  0.0416420              1.0000000
            S    1   1.00
                  0.0152000              1.0000000
            P    6   1.00
                  7.7873800              0.1852090
                  5.0493000             -0.5283120
                  3.1860200              0.1871580
                  1.0593700              0.6560130
                  0.4491060              0.4179250
                  0.1276250              0.0409650
            P    6   1.00
                  7.7873800             -0.0535080
                  5.0493000              0.1546790
                  3.1860200             -0.0504270
                  1.0593700             -0.2604500
                  0.4491060             -0.1384050
                  0.1276250              0.5459010
            P    6   1.00
                  7.7873800             -0.0749390
                  5.0493000              0.2120220
                  3.1860200             -0.0424460
                  1.0593700             -0.4793750
                  0.4491060             -0.0766750
                  0.1276250              0.9477960
            P    1   1.00
                  0.0427440              1.0000000
            P    1   1.00
                  0.0143000              1.0000000
            D    5   1.00
                  8.3098300              0.0219490
                  5.2246300             -0.0773760
                  1.2952900              0.2632410
                  0.5397610              0.4595460
                  0.2089270              0.3922120
            D    5   1.00
                  8.3098300             -0.0263810
                  5.2246300              0.0952520
                  1.2952900             -0.3960520
                  0.5397610             -0.5079960
                  0.2089270              0.5236000
            D    1   1.00
                  0.0731130              1.0000000
            D    1   1.00
                  0.0256000              1.0000000
            F    1   1.00
                  0.4769000              1.0000000
            F    1   1.00
                  0.1768000              1.0000000
            ****
            -Re     0
            S    7   1.00
                 33.0133000              0.0221330
                 20.6658000             -0.1618310
                 12.9498000              0.3812300
                  4.7782300             -0.7875220
                  1.0858000              0.8980810
                  0.5000250              0.4224690
                  0.1210690              0.0172060
            S    7   1.00
                 33.0133000             -0.0070680
                 20.6658000              0.0530520
                 12.9498000             -0.1282310
                  4.7782300              0.2853960
                  1.0858000             -0.4487810
                  0.5000250             -0.2976680
                  0.1210690              0.6634730
            S    7   1.00
                 33.0133000              0.0274240
                 20.6658000             -0.1468310
                 12.9498000              0.2908580
                  4.7782300             -0.5801000
                  1.0858000              1.4204980
                  0.5000250             -0.6321790
                  0.1210690             -1.6875030
            S    1   1.00
                  0.0438810              1.0000000
            S    1   1.00
                  0.0159000              1.0000000
            P    6   1.00
                  8.6759800              0.1394900
                  5.6538200             -0.3569770
                  1.4063900              0.4818040
                  0.6920560              0.5117960
                  0.3163520              0.1708180
                  0.1093090              0.0097820
            P    6   1.00
                  8.6759800             -0.0412390
                  5.6538200              0.1083450
                  1.4063900             -0.1688840
                  0.6920560             -0.2386860
                  0.3163520              0.0632430
                  0.1093090              0.6102210
            P    6   1.00
                  8.6759800             -0.0651350
                  5.6538200              0.1725300
                  1.4063900             -0.2649320
                  0.6920560             -0.4743410
                  0.3163520              0.3991830
                  0.1093090              0.8030920
            P    1   1.00
                  0.0385810              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  8.6719700              0.0171910
                  5.4414200             -0.0665390
                  1.3750800              0.2711570
                  0.5838300              0.4487710
                  0.2293620              0.3778590
            D    5   1.00
                  8.6719700             -0.0203340
                  5.4414200              0.0775390
                  1.3750800             -0.3686920
                  0.5838300             -0.4745880
                  0.2293620              0.4599950
            D    1   1.00
                  0.0808850              1.0000000
            D    1   1.00
                  0.0285000              1.0000000
            F    1   1.00
                  0.5533000              1.0000000
            F    1   1.00
                  0.2126000              1.0000000
            ****
            -Os     0
            S    7   1.00
                 34.5933000              0.0194050
                 21.6442000             -0.1468750
                 13.5521000              0.3551890
                  4.8950800             -0.7883690
                  1.1634600              0.9033000
                  0.5380840              0.4302560
                  0.1306730              0.0181640
            S    7   1.00
                 34.5933000             -0.0059240
                 21.6442000              0.0475810
                 13.5521000             -0.1198590
                  4.8950800              0.2905900
                  1.1634600             -0.4633260
                  0.5380840             -0.2910580
                  0.1306730              0.6489970
            S    7   1.00
                 34.5933000              0.0286790
                 21.6442000             -0.1533520
                 13.5521000              0.3066570
                  4.8950800             -0.6590400
                  1.1634600              1.6880660
                  0.5380840             -0.9098660
                  0.1306730             -1.5178370
            S    1   1.00
                  0.0469820              1.0000000
            S    1   1.00
                  0.0169000              1.0000000
            P    6   1.00
                  9.1259400              0.1316100
                  5.8907300             -0.3487910
                  1.4397800              0.5276330
                  0.6929760              0.5000040
                  0.3084380              0.1387070
                  0.1086800              0.0055910
            P    6   1.00
                  9.1259400             -0.0379630
                  5.8907300              0.1036120
                  1.4397800             -0.1857190
                  0.6929760             -0.2213770
                  0.3084380              0.0960590
                  0.1086800              0.6029380
            P    6   1.00
                  9.1259400             -0.0676070
                  5.8907300              0.1858450
                  1.4397800             -0.3480470
                  0.6929760             -0.4511480
                  0.3084380              0.5586130
                  0.1086800              0.7068530
            P    1   1.00
                  0.0381830              1.0000000
            P    1   1.00
                  0.0134000              1.0000000
            D    5   1.00
                  9.3395000              0.0158420
                  5.8557100             -0.0635100
                  1.4647600              0.2828700
                  0.6312200              0.4507810
                  0.2506620              0.3664550
            D    5   1.00
                  9.3395000             -0.0209240
                  5.8557100              0.0807150
                  1.4647600             -0.4242800
                  0.6312200             -0.4620180
                  0.2506620              0.5555660
            D    1   1.00
                  0.0891640              1.0000000
            D    1   1.00
                  0.0317000              1.0000000
            F    1   1.00
                  0.6278000              1.0000000
            F    1   1.00
                  0.2478000              1.0000000
            ****
            -Ir     0
            S    7   1.00
                 36.0577000              0.0172890
                 22.5516000             -0.1359910
                 14.1116000              0.3386690
                  5.0447500             -0.7941690
                  1.2441700              0.9080010
                  0.5769240              0.4378070
                  0.1394660              0.0187690
            S    7   1.00
                 36.0577000             -0.0049480
                 22.5516000              0.0431240
                 14.1116000             -0.1138030
                  5.0447500              0.2953180
                  1.2441700             -0.4732180
                  0.5769240             -0.2840000
                  0.1394660              0.6351880
            S    7   1.00
                 36.0577000              0.0290550
                 22.5516000             -0.1546790
                 14.1116000              0.3116730
                  5.0447500             -0.7039290
                  1.2441700              1.8161160
                  0.5769240             -1.0291110
                  0.1394660             -1.4393180
            S    1   1.00
                  0.0497400              1.0000000
            S    1   1.00
                  0.0177000              1.0000000
            P    6   1.00
                  9.5858000              0.1256510
                  6.1408800             -0.3433060
                  1.4976000              0.5536780
                  0.7141440              0.4910420
                  0.3120660              0.1228370
                  0.1151600              0.0033780
            P    6   1.00
                  9.5858000             -0.0379390
                  6.1408800              0.1069870
                  1.4976000             -0.2083670
                  0.7141440             -0.2217720
                  0.3120660              0.1266520
                  0.1151600              0.6103680
            P    6   1.00
                  9.5858000             -0.0740030
                  6.1408800              0.2101790
                  1.4976000             -0.4612670
                  0.7141440             -0.3768670
                  0.3120660              0.6521120
                  0.1151600              0.6073860
            P    1   1.00
                  0.0412770              1.0000000
            P    1   1.00
                  0.0148000              1.0000000
            D    5   1.00
                  9.9606900              0.0154630
                  6.2430300             -0.0631200
                  1.5631700              0.2923090
                  0.6819400              0.4527480
                  0.2734460              0.3571590
            D    5   1.00
                  9.9606900             -0.0198010
                  6.2430300              0.0777020
                  1.5631700             -0.4252400
                  0.6819400             -0.4331870
                  0.2734460              0.4752470
            D    1   1.00
                  0.0980080              1.0000000
            D    1   1.00
                  0.0351000              1.0000000
            F    1   1.00
                  0.7127000              1.0000000
            F    1   1.00
                  0.2898000              1.0000000
            ****
            -Pt     0
            S    7   1.00
                 37.3750000              0.0156980
                 23.3685000             -0.1285150
                 14.6164000              0.3299960
                  5.2209620             -0.8039770
                  1.3267320              0.9127650
                  0.6163210              0.4444260
                  0.1480680              0.0192250
            S    7   1.00
                 37.3750000             -0.0041400
                 23.3685000              0.0396870
                 14.6164000             -0.1100630
                  5.2209620              0.3003960
                  1.3267320             -0.4809750
                  0.6163210             -0.2769970
                  0.1480680              0.6216130
            S    7   1.00
                 37.3750000              0.0303040
                 23.3685000             -0.1595530
                 14.6164000              0.3222870
                  5.2209620             -0.7469090
                  1.3267320              1.9183060
                  0.6163210             -1.1164460
                  0.1480680             -1.3836520
            S    1   1.00
                  0.0523910              1.0000000
            S    1   1.00
                  0.0185000              1.0000000
            P    6   1.00
                  9.9926800              0.1240460
                  6.3831700             -0.3446320
                  1.5696500              0.5711200
                  0.7427790              0.4873560
                  0.3180200              0.1119590
                  0.1141460              0.0019280
            P    6   1.00
                  9.9926800             -0.0346870
                  6.3831700              0.0999320
                  1.5696500             -0.2018840
                  0.7427790             -0.1984590
                  0.3180200              0.1230340
                  0.1141460              0.5955770
            P    6   1.00
                  9.9926800             -0.0771530
                  6.3831700              0.2234940
                  1.5696500             -0.5228040
                  0.7427790             -0.3298980
                  0.3180200              0.7297730
                  0.1141460              0.5372880
            P    1   1.00
                  0.0398630              1.0000000
            P    1   1.00
                  0.0139000              1.0000000
            D    5   1.00
                 10.4126000              0.0150800
                  6.5226600             -0.0622950
                  1.6643000              0.3006490
                  0.7342080              0.4539610
                  0.2974070              0.3490010
            D    5   1.00
                 10.4126000             -0.0198660
                  6.5226600              0.0796630
                  1.6643000             -0.4687940
                  0.7342080             -0.4051740
                  0.2974070              0.5192890
            D    1   1.00
                  0.1075990              1.0000000
            D    1   1.00
                  0.0389000              1.0000000
            F    1   1.00
                  0.8018000              1.0000000
            F    1   1.00
                  0.3357000              1.0000000
            ****
            -Au     0
            S    8   1.00
                 38.0008000              0.0200090
                 23.9725000             -0.1516790
                 15.2182000              0.3639600
                  5.5399900             -0.8213260
                  1.3855100              0.9366410
                  0.6424610              0.4235270
                  0.1564960              0.0162500
                  0.0549100             -0.0009780
            S    8   1.00
                 38.0008000             -0.0053040
                 23.9725000              0.0463180
                 15.2182000             -0.1199400
                  5.5399900              0.3040620
                  1.3855100             -0.4945010
                  0.6424610             -0.2555160
                  0.1564960              0.6091630
                  0.0549100              0.5977670
            S    8   1.00
                 38.0008000              0.0323400
                 23.9725000             -0.1717620
                 15.2182000              0.3395030
                  5.5399900             -0.7461790
                  1.3855100              1.9174980
                  0.6424610             -1.1299310
                  0.1564960             -1.3662840
                  0.0549100              1.4423910
            S    1   1.00
                  0.0549100              1.0000000
            S    1   1.00
                  0.0193000              1.0000000
            P    7   1.00
                 10.3092000              0.1282170
                  6.6276500             -0.3537900
                  1.6744700              0.5662110
                  0.8011160              0.4931710
                  0.3468790              0.1137750
                  0.1227010              0.0025340
                  0.0424280              0.0006790
            P    7   1.00
                 10.3092000             -0.0358850
                  6.6276500              0.1028900
                  1.6744700             -0.2009880
                  0.8011160             -0.2010450
                  0.3468790              0.1165490
                  0.1227010              0.5949690
                  0.0424280              0.4555200
            P    7   1.00
                 10.3092000             -0.0772420
                  6.6276500              0.2226110
                  1.6744700             -0.4953530
                  0.8011160             -0.3607470
                  0.3468790              0.7100000
                  0.1227010              0.5688390
                  0.0424280              0.0011930
            P    1   1.00
                  0.0424280              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.0027000              0.0164670
                  6.8916600             -0.0680130
                  1.8080800              0.2994920
                  0.8210510              0.4543030
                  0.3441610              0.3442240
                  0.1297430              0.1212560
            D    6   1.00
                 11.0027000             -0.0236280
                  6.8916600              0.0956720
                  1.8080800             -0.5412940
                  0.8210510             -0.3955330
                  0.3441610              0.6191650
                  0.1297430              0.4682760
            D    1   1.00
                  0.1297430              1.0000000
            D    1   1.00
                  0.0489000              1.0000000
            F    1   1.00
                  0.8919000              1.0000000
            F    1   1.00
                  0.3789000              1.0000000
            ****
            -Hg     0
            S    8   1.00
                 41.4804000              0.0100720
                 22.5328000             -0.1147810
                 14.0790000              0.3564080
                  5.7247400             -0.8484430
                  1.4794800              0.9405960
                  0.6882660              0.4353290
                  0.1641810              0.0131780
                  0.0572230             -0.0023140
            S    8   1.00
                 41.4804000              0.0020320
                 22.5328000             -0.0323140
                 14.0790000              0.1153500
                  5.7247400             -0.3177630
                  1.4794800              0.5135230
                  0.6882660              0.2500500
                  0.1641810             -0.6488410
                  0.0572230             -0.5599430
            S    8   1.00
                 41.4804000              0.0218280
                 22.5328000             -0.1555640
                 14.0790000              0.3860250
                  5.7247400             -0.8961040
                  1.4794800              2.3321950
                  0.6882660             -1.5976600
                  0.1641810             -1.0536460
                  0.0572230              1.2895360
            S    1   1.00
                  0.0572230              1.0000000
            S    1   1.00
                  0.0199000              1.0000000
            P    7   1.00
                 10.5805000              0.1286920
                  6.8053900             -0.3608420
                  1.7901600              0.5641170
                  0.8622610              0.5002740
                  0.3752770              0.1137850
                  0.1284210              0.0029390
                  0.0434470              0.0004880
            P    7   1.00
                 10.5805000             -0.0344430
                  6.8053900              0.1009290
                  1.7901600             -0.1924390
                  0.8622610             -0.1960690
                  0.3752770              0.1042040
                  0.1284210              0.5873870
                  0.0434470              0.4727830
            P    7   1.00
                 10.5805000              0.0714680
                  6.8053900             -0.2108590
                  1.7901600              0.4452040
                  0.8622610              0.3916080
                  0.3752770             -0.6670830
                  0.1284210             -0.6195740
                  0.0434470             -0.0009090
            P    1   1.00
                  0.0434470              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.5841000              0.0167290
                  7.2487900             -0.0695580
                  1.9366200              0.3034370
                  0.8987480              0.4548780
                  0.3869310              0.3368080
                  0.1504660              0.1130160
            D    6   1.00
                 11.5841000             -0.0249840
                  7.2487900              0.1041030
                  1.9366200             -0.6169860
                  0.8987480             -0.3538260
                  0.3869310              0.6872800
                  0.1504660              0.3930900
            D    1   1.00
                  0.1504660              1.0000000
            D    1   1.00
                  0.0585000              1.0000000
            F    1   1.00
                  0.9974000              1.0000000
            F    1   1.00
                  0.4377000              1.0000000
            ****
            -Tl     0
            S    8   1.00
                 36.1096000              0.0229790
                 22.5732000             -0.1728970
                 14.1144000              0.4807030
                  6.1597600             -0.9532140
                  1.5706900              0.9608670
                  0.7459610              0.4319720
                  0.1958840              0.0131990
                  0.0710030             -0.0021060
            S    8   1.00
                 36.1096000              0.0059010
                 22.5732000             -0.0544410
                 14.1144000              0.1709120
                  6.1597600             -0.3868060
                  1.5706900              0.5717530
                  0.7459610              0.2895580
                  0.1958840             -0.7163850
                  0.0710030             -0.5289600
            S    1   1.00
                  0.1958840              1.0000000
            S    1   1.00
                  0.0710030              1.0000000
            S    1   1.00
                  0.0206000              1.0000000
            P    6   1.00
                 10.3856000              0.1621170
                  7.0093900             -0.4046950
                  1.7768800              0.6949780
                  0.7479420              0.4664960
                  0.1768080              0.0280130
                  0.0515320             -0.0041730
            P    6   1.00
                 10.3856000             -0.0391990
                  7.0093900              0.1017260
                  1.7768800             -0.2199420
                  0.7479420             -0.1194500
                  0.1768080              0.4597680
                  0.0515320              0.6763890
            P    1   1.00
                  0.0515320              1.0000000
            P    1   1.00
                  0.0130000              1.0000000
            D    6   1.00
                 10.9087000              0.0217120
                  6.8364900             -0.0832690
                  1.9974900              0.3418070
                  0.9144720              0.4833160
                  0.3895180              0.3047550
                  0.1501000              0.0649830
            D    1   1.00
                  0.1501000              1.0000000
            D    1   1.00
                  0.0437000              1.0000000
            ****
            -Pb     0
            S    8   1.00
                 37.4583000              0.0248240
                 23.3170000             -0.1810620
                 14.5759000              0.5007060
                  6.4337600             -0.9797370
                  1.6671900              0.9666300
                  0.8077320              0.4364870
                  0.2270840              0.0136860
                  0.0842520             -0.0020210
            S    8   1.00
                 37.4583000              0.0067850
                 23.3170000             -0.0601870
                 14.5759000              0.1889710
                  6.4337600             -0.4248380
                  1.6671900              0.6220350
                  0.8077320              0.3160880
                  0.2270840             -0.7594740
                  0.0842520             -0.5151310
            S    1   1.00
                  0.2270840              1.0000000
            S    1   1.00
                  0.0842520              1.0000000
            S    1   1.00
                  0.0278000              1.0000000
            P    6   1.00
                 10.6186000              0.1701740
                  7.1878100             -0.4241790
                  1.8943900              0.6934430
                  0.8167090              0.4737730
                  0.2036880              0.0290470
                  0.0649730             -0.0043860
            P    6   1.00
                 10.6186000             -0.0479540
                  7.1878100              0.1245560
                  1.8943900             -0.2597760
                  0.8167090             -0.1414800
                  0.2036880              0.5317690
                  0.0649730              0.6087590
            P    1   1.00
                  0.0649730              1.0000000
            P    1   1.00
                  0.0197000              1.0000000
            D    6   1.00
                 13.7266000              0.0107870
                  6.9898300             -0.0666500
                  2.1735200              0.3342590
                  1.0281200              0.4826840
                  0.4558570              0.3004140
                  0.1822000              0.0632580
            D    1   1.00
                  0.1822000              1.0000000
            D    1   1.00
                  0.0609000              1.0000000
            ****
            -Bi     0
            S    8   1.00
                211.8210000              0.0010880
                 21.3262000             -0.1058620
                 13.3654000              0.5308080
                  6.9461000             -1.0502650
                  1.7122900              0.9958560
                  0.8391070              0.3989520
                  0.2553640              0.0117780
                  0.0967000             -0.0014700
            S    8   1.00
                211.8210000              0.0004220
                 21.3262000             -0.0385370
                 13.3654000              0.2172380
                  6.9461000             -0.4810970
                  1.7122900              0.7015950
                  0.8391070              0.2905200
                  0.2553640             -0.7997780
                  0.0967000             -0.4961310
            S    1   1.00
                  0.2553640              1.0000000
            S    1   1.00
                  0.0967000              1.0000000
            S    1   1.00
                  0.0317000              1.0000000
            P    6   1.00
                 11.0644000              0.1672490
                  7.4500000             -0.4252620
                  2.0106900              0.6925250
                  0.8883210              0.4753740
                  0.2363690              0.0298590
                  0.0792900             -0.0044930
            P    6   1.00
                 11.0644000             -0.0522010
                  7.4500000              0.1390830
                  2.0106900             -0.2935560
                  0.8883210             -0.1585740
                  0.2363690              0.5743620
                  0.0792900              0.5726780
            P    1   1.00
                  0.0792900              1.0000000
            P    1   1.00
                  0.0254000              1.0000000
            D    6   1.00
                 16.2461000              0.0078080
                  6.9836300             -0.0668310
                  2.3747600              0.3241400
                  1.1537200              0.4858310
                  0.5259740              0.3010560
                  0.2151000              0.0631960
            D    1   1.00
                  0.2151000              1.0000000
            D    1   1.00
                  0.0745000              1.0000000
            ****
            -Po     0
            S    8   1.00
                295.3900000              0.0013830
                 21.2683000             -0.1050610
                 13.3379000              0.5914250
                  7.3652100             -1.1156970
                  1.7892000              1.0191620
                  0.8849940              0.3798790
                  0.2857870              0.0107810
                  0.1093240             -0.0011440
            S    8   1.00
                295.3900000              0.0006830
                 21.2683000             -0.0385730
                 13.3379000              0.2519580
                  7.3652100             -0.5330160
                  1.7892000              0.7669010
                  0.8849940              0.2818780
                  0.2857870             -0.8394770
                  0.1093240             -0.4792720
            S    1   1.00
                  0.2857870              1.0000000
            S    1   1.00
                  0.1093240              1.0000000
            S    1   1.00
                  0.0359000              1.0000000
            P    6   1.00
                 11.5069000              0.1663640
                  7.7299100             -0.4272350
                  2.1189400              0.6969640
                  0.9553230              0.4713590
                  0.2683520              0.0299870
                  0.0884940             -0.0034870
            P    6   1.00
                 11.5069000             -0.0559100
                  7.7299100              0.1511230
                  2.1189400             -0.3261600
                  0.9553230             -0.1614090
                  0.2683520              0.6016150
                  0.0884940              0.5559720
            P    1   1.00
                  0.0884940              1.0000000
            P    1   1.00
                  0.0278000              1.0000000
            D    6   1.00
                 18.7130000              0.0066940
                  7.0570800             -0.0671040
                  2.5506200              0.3257980
                  1.2506900              0.4957630
                  0.5742560              0.2931060
                  0.2330000              0.0541620
            D    1   1.00
                  0.2330000              1.0000000
            D    1   1.00
                  0.0895000              1.0000000
            ****
            -At     0
            S    8   1.00
                304.0310000              0.0010310
                 22.4085000             -0.1018690
                 14.0490000              0.5632730
                  7.5895000             -1.1045120
                  1.8949400              1.0263640
                  0.9523580              0.3833240
                  0.3170410              0.0113590
                  0.1224900             -0.0011400
            S    8   1.00
                304.0310000              0.0004960
                 22.4085000             -0.0387430
                 14.0490000              0.2490070
                  7.5895000             -0.5516910
                  1.8949400              0.8155580
                  0.9523580              0.2868020
                  0.3170410             -0.8682780
                  0.1224900             -0.4694960
            S    1   1.00
                  0.3170410              1.0000000
            S    1   1.00
                  0.1224900              1.0000000
            S    1   1.00
                  0.0404000              1.0000000
            P    6   1.00
                 12.0093000              0.1631810
                  8.0330000             -0.4244130
                  2.2239300              0.7031340
                  1.0213300              0.4641680
                  0.3012660              0.0302600
                  0.0999030             -0.0026180
            P    6   1.00
                 12.0093000             -0.0583630
                  8.0330000              0.1606310
                  2.2239300             -0.3589420
                  1.0213300             -0.1621230
                  0.3012660              0.6248880
                  0.0999030              0.5397840
            P    1   1.00
                  0.0999030              1.0000000
            P    1   1.00
                  0.0313000              1.0000000
            D    6   1.00
                 21.3084000              0.0061410
                  7.0207600             -0.0706690
                  2.7689800              0.3190200
                  1.3731400              0.5044700
                  0.6368040              0.2924810
                  0.2593000              0.0514950
            D    1   1.00
                  0.2593000              1.0000000
            D    1   1.00
                  0.1073000              1.0000000
            ****
            -Rn     0
            S    8   1.00
                383.5850000              0.0015720
                 23.2936000             -0.0761810
                 14.6096000              0.4785080
                  7.7319900             -1.0439020
                  1.9942400              1.0190710
                  1.0240700              0.3914520
                  0.3454220              0.0127820
                  0.1350810             -0.0012970
            S    8   1.00
                383.5850000              0.0009020
                 23.2936000             -0.0265350
                 14.6096000              0.2148510
                  7.7319900             -0.5453780
                  1.9942400              0.8694020
                  1.0240700              0.2728620
                  0.3454220             -0.8929670
                  0.1350810             -0.4539150
            S    1   1.00
                  0.3454220              1.0000000
            S    1   1.00
                  0.1350810              1.0000000
            S    1   1.00
                  0.0449000              1.0000000
            P    6   1.00
                 12.4992000              0.1629940
                  8.3397600             -0.4262290
                  2.3359100              0.7107760
                  1.0901900              0.4580860
                  0.3348980              0.0292130
                  0.1125460             -0.0031070
            P    6   1.00
                 12.4992000             -0.0609340
                  8.3397600              0.1694830
                  2.3359100             -0.3880550
                  1.0901900             -0.1612760
                  0.3348980              0.6446740
                  0.1125460              0.5255260
            P    1   1.00
                  0.1125460              1.0000000
            P    1   1.00
                  0.0348000              1.0000000
            D    6   1.00
                 24.1705000              0.0058780
                  6.9459900             -0.0765200
                  3.0380900              0.3071660
                  1.5168400              0.5141680
                  0.7091570              0.2972850
                  0.2888000              0.0512000
            D    1   1.00
                  0.2888000              1.0000000
            D    1   1.00
                  0.1251000              1.0000000
            ****
            
            -Y     0
            Y-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      7.85827500           135.13497400
            2      3.38212800            15.41163200
            p-g potential
              4
            2      6.84979100            29.25143700
            2      6.71009200            58.50836300
            2      3.04215900             3.78024300
            2      2.93733000             7.67654700
            d-g potential
              4
            2      5.41631500            11.84991100
            2      5.33341600            17.77810300
            2      1.97621200             2.06238300
            2      1.96111100             3.07565000
            f-g potential
              2
            2      5.02859000            -6.92807800
            2      5.00558200            -9.15509900
            -ZR     0
            ZR-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      8.63652800           150.24299400
            2      3.71763900            18.78003600
            p-g potential
              4
            2      7.62672800            33.19279100
            2      7.45320700            66.38903900
            2      3.35838900             4.62072600
            2      3.22973800             9.26027000
            d-g potential
              4
            2      5.93808600            13.99338300
            2      5.82554400            20.99588200
            2      2.20501900             2.28516600
            2      2.20629200             3.44126000
            f-g potential
              2
            2      4.80021500            -5.23932000
            2      4.79899200            -6.98742400
            -NB     0
            NB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      9.37657800           165.15673600
            2      4.04357200            21.82395100
            p-g potential
              4
            2      8.36360900            37.24928400
            2      8.16689800            74.50738900
            2      3.69307500             5.43948600
            2      3.55104700            10.91325200
            d-g potential
              4
            2      6.68910800            15.21454900
            2      6.53719300            22.83350800
            2      2.55111800             3.00005200
            2      2.56789600             4.55373400
            f-g potential
              2
            2      5.56828500            -6.28135400
            2      5.67137200            -8.75564400
            -MO     0
            MO-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.09700000           180.07685300
            2      4.37567000            24.71592000
            p-g potential
              4
            2      9.12656400            41.22767800
            2      8.86322300            82.45267000
            2      4.04494800             6.34509200
            2      3.86665700            12.45842300
            d-g potential
              4
            2      7.53575400            19.30874400
            2      7.27897600            28.97767400
            2      2.76320500             3.18951600
            2      2.77208500             4.70016900
            f-g potential
              2
            2      6.30663300            -7.17888800
            2      6.35644800            -9.74597800
            -TC     0
            TC-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.79936900           195.09130300
            2      4.70725700            27.34041300
            p-g potential
              4
            2      9.82669900            45.06081200
            2      9.56111500            90.11729500
            2      4.37857800             7.07051700
            2      4.19090700            14.04801900
            d-g potential
              4
            2      8.33604500            21.65775500
            2      8.24453300            32.47195900
            2      3.09370700             3.78952500
            2      3.16872200             6.05343000
            f-g potential
              2
            2      7.04094000            -7.99562300
            2      7.06947300           -10.74569600
            -RU     0
            RU-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     11.50059000           209.78649300
            2      5.06857500            30.21430700
            p-g potential
              4
            2     10.53263400            48.75124400
            2     10.19201000            97.49652900
            2      4.73489200             7.86018800
            2      4.50906500            15.32975100
            d-g potential
              4
            2      8.87797700            26.96750600
            2      8.76612200            40.43230300
            2      3.17019600             3.34075800
            2      3.22885100             5.25635200
            f-g potential
              2
            2      7.82024900            -8.84752500
            2      7.83964700           -11.83551800
            -RH     0
            RH-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.19481600           225.31205400
            2      5.40513700            32.44158200
            p-g potential
              4
            2     11.28075500            52.87282600
            2     10.92724800           105.74552600
            2      5.09011700             8.61934400
            2      4.85183200            16.97345900
            d-g potential
              4
            2      9.13633700            25.10850100
            2      8.96480800            37.69573100
            2      3.64361200             4.20258400
            2      3.63600700             6.29279000
            f-g potential
              2
            2      8.61622800            -9.67356800
            2      8.62943500           -12.89984700
            -PD     0
            PD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.79882500           240.26278900
            2      5.80052800            34.72996100
            p-g potential
              4
            2     11.87469700            56.74692900
            2     11.47433500           113.44441700
            2      5.51599900             9.34563900
            2      5.24804300            18.34544700
            d-g potential
              4
            2      8.50221200            28.59555400
            2      7.98332400            43.45392100
            2      3.10762800             1.85228600
            2      2.47673400             1.40676500
            f-g potential
              2
            2      9.67957100           -10.98725500
            2      9.69134900           -14.62619000
            -AG     0
            AG-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.5677140            255.0547710
            2      6.9976620             36.9833930
            p-g potential
              4
            2     11.3164960             60.7157050
            2     10.9580630            121.4438890
            2      7.1114000             10.1718660
            2      6.7733190             20.4865640
            d-g potential
              4
            2      8.9284370             29.5049380
            2     11.1025670             44.0187360
            2      5.5432120              5.3683330
            2      3.9288350              7.4083750
            f-g potential
              2
            2     11.0129130            -12.6234030
            2     11.0198980            -16.7643270
            -CD     0
            CD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     13.3551760            270.0394480
            2      7.3083780             38.8777660
            p-g potential
              4
            2     12.6597280             64.6074700
            2     12.2896390            129.2194450
            2      6.7861760             10.6225580
            2      6.4007430             21.2650460
            d-g potential
              4
            2     11.1617220             31.6639650
            2     11.2196150             47.4892160
            2      4.5377330              5.1862000
            2      4.3357270              7.5660630
            f-g potential
              2
            2     11.4789860            -12.6327850
            2     11.4870270            -16.7601710
            -IN     0
            IN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     15.3928220            281.1223500
            2      8.0558640             61.9014700
            p-g potential
              4
            2     13.9286720             67.4621540
            2     13.3472340            134.9492500
            2      7.6141320             14.7461400
            2      7.3183650             29.6392620
            d-g potential
              4
            2     14.0347150             35.4932540
            2     14.5116160             53.1787730
            2      5.5505500              9.1772810
            2      5.0594150             12.3924100
            f-g potential
              2
            2     12.5390560            -13.7280780
            2     12.5525610            -18.2068660
            -SN     0
            SN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     17.4204140            279.9886820
            2      7.6311550             62.3778100
            p-g potential
              4
            2     16.1310240             66.1625230
            2     15.6280770            132.1743960
            2      7.3256080             16.3394170
            2      6.9425190             32.4889590
            d-g potential
              4
            2     15.5149760             36.3874410
            2     15.1881600             54.5078410
            2      5.4560240              8.6968230
            2      5.3631050             12.8402080
            f-g potential
              2
            2     12.2823480            -12.5763330
            2     12.2721500            -16.5959440
            -SB     0
            SB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.3308650            281.0715810
            2      8.5565420             61.7166040
            p-g potential
              4
            2     14.4703370             67.4573800
            2     13.8161940            134.9335030
            2      8.4249240             14.7163440
            2      8.0927280             29.5185120
            d-g potential
              4
            2     14.8863310             35.4478150
            2     15.1463190             53.1434660
            2      5.9082670              9.1792230
            2      5.5943220             13.2402530
            f-g potential
              2
            2     14.4449780            -15.3668010
            2     14.4492950            -20.2961380
            -TE     0
            TE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.8144730            281.0458430
            2      8.7935260             61.6206560
            p-g potential
              4
            2     14.8778010             67.4494640
            2     14.2697310            134.9043040
            2      8.7244350             14.6895470
            2      8.2915150             29.4150630
            d-g potential
              4
            2     15.2050080             35.4320570
            2     15.2258480             53.1356870
            2      6.0717690              9.0698020
            2      5.8047600             13.1223040
            f-g potential
              2
            2     15.2061680            -15.7454500
            2     15.2017020            -20.7424480
            -I     0
            I-ECP     4     28
            g potential
              1
            2      1.00000000             0.00000000
            s-g potential
              3
            2     40.03337600            49.98964900
            2     17.30057600           281.00655600
            2      8.85172000            61.41673900
            p-g potential
              4
            2     15.72014100            67.41623900
            2     15.20822200           134.80769600
            2      8.29418600            14.56654800
            2      7.75394900            28.96842200
            d-g potential
              4
            2     13.81775100            35.53875600
            2     13.58780500            53.33975900
            2      6.94763000             9.71646600
            2      6.96009900            14.97750000
            f-g potential
              4
            2     18.52295000           -20.17661800
            2     18.25103500           -26.08807700
            2      7.55790100            -0.22043400
            2      7.59740400            -0.22164600
            -XE     0
            XE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              3
            2     40.0051840             49.9979620
            2     17.8122140            281.0133030
            2      9.3041500             61.5382550
            p-g potential
              4
            2     15.7017720             67.4391420
            2     15.2586080            134.8747110
            2      9.2921840             14.6633000
            2      8.5590030             29.3547300
            d-g potential
              6
            2     15.1856000             35.4369080
            2     14.2845000             53.1957720
            2      7.1218890              9.0462320
            2      6.9919630             13.2236810
            2      0.6239460              0.0848530
            2      0.6472840              0.0441550
            f-g potential
              4
            2     20.8815570            -23.0892950
            2     20.7834430            -30.0744750
            2      5.2533890             -0.2882270
            2      5.3611880             -0.3869240
            -HF     0
            HF-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.24885600           478.23740400
            4     10.72912700             0.38802400
            2      1.96485600            -1.07123200
            p-h potential
              6
            2      8.68346200           101.04681800
            2      7.91692000           212.19776100
            4      9.37924300             0.13264600
            4      8.24420900             0.45310800
            2      1.59668600            -0.40791400
            2      1.71028100            -0.56181700
            d-h potential
              6
            2      5.18955700            43.11546700
            2      5.25322900            65.93473200
            4      5.93787100             0.02591200
            4      5.71290600             0.03374100
            2      1.01485600            -0.28057900
            2      0.47371200            -0.08484900
            f-h potential
              2
            2      1.91260800             4.81180100
            2      1.88074000             6.41857400
            g-h potential
              2
            2      2.72418000            -4.63658500
            2      2.70895300            -5.76728800
            -TA     0
            TA-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.31806900           454.60064900
            4     10.54026700             2.83797500
            2      2.57472600            -0.81473600
            p-h potential
              6
            2      8.74334200            96.91078300
            2      7.91622300           195.85043200
            4      9.27573600             4.81252400
            4      8.10167500             6.33851200
            2      2.07712700            -0.45917300
            2      2.75037200            -0.64458600
            d-h potential
              6
            2      5.44731400            45.96997600
            2      5.21254500            69.63897200
            4      5.88435800             0.80293300
            4      5.64957900             0.42959500
            2      1.38818000            -0.30722700
            2      1.29439800            -0.46156000
            f-h potential
              2
            2      2.16127500             5.75777300
            2      2.12593900             7.67816700
            g-h potential
              2
            2      3.14592000            -5.68406600
            2      3.12794200            -7.06231300
            -W     0
            W-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     11.06379500           419.22759900
            2      8.21764100            41.19130700
            p-h potential
              6
            2      9.33818800           107.34811000
            2      8.43044800           214.69956800
            4      9.49002000             0.02544200
            4      9.48994700             0.05189500
            2      1.88299700            -0.11718400
            2      1.90697200             0.29668900
            d-h potential
              6
            2      6.20543300            58.88127900
            2      6.12215700            98.68355600
            4      6.27455600             0.01953700
            4      6.22637500             0.02195600
            2      1.96387500            -0.08857700
            2      1.88828700            -0.20972600
            f-h potential
              2
            2      2.30795300             6.23247200
            2      2.27060900             8.31134500
            g-h potential
              2
            2      3.58349100            -6.80294400
            2      3.56251500            -8.44323200
            -RE     0
            RE-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     12.16381400           421.97030000
            2      7.10759500            50.13443900
            p-h potential
              4
            2      9.68459700            88.48191000
            2      9.47621400           176.78722000
            2      7.66806600            10.43433800
            2      5.05515600            20.45874300
            d-h potential
              4
            2      6.50988800            43.16243100
            2      6.09121600            64.76775900
            2      4.16400600             5.34030100
            2      4.40737900             8.24333200
            f-h potential
              2
            2      2.56265800             7.24454300
            2      2.52154900             9.65926600
            g-h potential
              2
            2      4.03459900            -7.97494000
            2      4.00962800            -9.88273600
            -OS     0
            OS-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.00200100           424.39037600
            2      6.96276300            57.12250300
            p-h potential
              4
            2     10.49894100            88.27900300
            2      9.99252300           176.48606400
            2      6.58824800            11.71501200
            2      5.03716700            22.91500600
            d-h potential
              4
            2      7.08344100            44.77770800
            2      6.72117900            67.15364800
            2      3.79462600             5.55038700
            2      3.74812500             8.22010400
            f-h potential
              2
            2      2.82627600             8.32833200
            2      2.78119800            11.10310200
            g-h potential
              2
            2      4.49698100            -9.18134300
            2      4.46773800           -11.36160400
            -IR     0
            IR-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.83147400           426.95814900
            2      7.04791400            65.33881300
            p-h potential
              4
            2     11.10643300            88.07544200
            2     10.45655200           176.12477000
            2      6.37961400            12.68226000
            2      5.06472600            24.63594900
            d-h potential
              4
            2      7.54875400            46.43325800
            2      7.26530800            69.63807400
            2      3.80096900             6.15024800
            2      3.71828000             9.46356000
            f-h potential
              2
            2      3.09870600             9.48361000
            2      3.04946100            12.64274200
            g-h potential
              2
            2      4.96979000           -10.41069700
            2      4.93561400           -12.86319600
            -PT     0
            PT-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     14.60450000           429.64608700
            2      7.21828700            73.15688400
            p-h potential
              4
            2     11.57716200            88.02291700
            2     10.88384300           175.99819600
            2      6.42440300            13.68227400
            2      5.22419800            27.41465100
            d-h potential
              4
            2      7.69961000            43.55785200
            2      7.55080800            65.36910800
            2      3.96116400             7.01859600
            2      3.87277700            11.39173300
            f-h potential
              2
            2      3.37986900            10.71022000
            2      3.32625500            14.27812500
            g-h potential
              2
            2      5.45202000           -11.65174900
            2      5.41258500           -14.37552500
            -AU     0
            AU-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.5232180            426.6418670
            2      6.2643840             36.8006680
            p-h potential
              4
            2     11.4138670             87.0020910
            2     10.3292150            174.0043700
            2      5.7074240              8.8706100
            2      4.8281650             17.9024380
            d-h potential
              4
            2      7.4309630             49.8836550
            2      8.3219900             74.6845490
            2      4.6096420              6.4862270
            2      3.5115070              9.5468210
            f-h potential
              2
            2      3.0846390              8.7916400
            2      3.0247430             11.6584560
            g-h potential
              2
            2      3.9784420             -5.2343370
            2      4.0114910             -6.7381420
            -HG     0
            HG-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.4130710            275.7747970
            2      6.8979130             49.2678980
            p-h potential
              4
            2     11.3103200             80.5069840
            2     10.2107730            161.0348240
            2      5.9398040              9.0834160
            2      5.0197550             18.3677730
            d-h potential
              4
            2      8.4078950             51.1372560
            2      8.2140860             76.7074590
            2      4.0126120              6.5618210
            2      3.7953980              9.8180700
            f-h potential
              2
            2      3.2731060              9.4290010
            2      3.2083210             12.4948560
            g-h potential
              2
            2      4.4852960             -6.3384140
            2      4.5132000             -8.0998630
            -TL     0
            TL-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.1678050            281.2846630
            2      8.2949090             62.4342510
            p-h potential
              4
            2      7.1514920              4.6334080
            2      5.1728650              9.3417560
            2      9.8910720             72.2992530
            2      9.0033910            144.5580370
            d-h potential
              4
            2      7.1302180             35.9430390
            2      6.9269060             53.9095930
            2      5.4175700             10.3819390
            2      5.1386810             15.5838220
            f-h potential
              4
            2      5.6263990             15.8254880
            2      5.5489520             21.1040210
            2      2.8749460              2.9151270
            2      2.8214510              3.8969030
            g-h potential
              4
            2      6.6790570             -7.4945340
            2      6.7068350             -9.5405750
            2      7.2092840             -7.7979920
            2      7.0709640             -9.2595240
            -PB     0
            PB-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.2963030            281.2854990
            2      8.6326340             62.5202170
            p-h potential
              4
            2     10.2417900             72.2768970
            2      8.9241760            144.5910830
            2      6.5813420              4.7586930
            2      6.2554030              9.9406210
            d-h potential
              4
            2      7.7543360             35.8485070
            2      7.7202810             53.7243420
            2      4.9702640             10.1152560
            2      4.5637890             14.8337310
            f-h potential
              2
            2      3.8875120             12.2098920
            2      3.8119630             16.1902910
            g-h potential
              2
            2      5.6915770             -9.0966650
            2      5.7155670            -11.5319960
            -BI     0
            BI-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.0430900            283.2642270
            2      8.2216820             62.4719590
            p-h potential
              4
            2     10.4677770             72.0014990
            2      9.1189010            144.0022770
            2      6.7547910              5.0079450
            2      6.2525920              9.9915500
            d-h potential
              4
            2      8.0814740             36.3962590
            2      7.8905950             54.5976640
            2      4.9555560              9.9842940
            2      4.7045590             14.9814850
            f-h potential
              2
            2      4.2145460             13.7133830
            2      4.1334000             18.1943080
            g-h potential
              2
            2      6.2057090            -10.2474430
            2      6.2277820            -12.9557100
            -PO     0
            PO-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.2772270            283.2447060
            2      8.3995180             62.3964610
            p-h potential
              4
            2     10.6656820             71.9917160
            2      9.2837530            143.9718710
            2      6.8727490              4.9496150
            2      6.3261500              9.7404990
            d-h potential
              4
            2      8.2148660             36.3783830
            2      8.0086960             54.5627150
            2      5.0552270              9.8894990
            2      4.7825530             14.6938770
            f-h potential
              4
            2      5.0132700             17.4282950
            2      4.9846400             23.3803530
            2      1.3267600              0.1633920
            2      1.5287580              0.3245660
            g-h potential
              2
            2      6.7715260            -11.5632940
            2      6.7779250            -14.5097880
            -AT     0
            AT-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.2008320             49.9571580
            2     13.6123060            283.2103710
            2      8.5293400             62.2810520
            p-h potential
              4
            2     10.8540650             71.9823710
            2      9.4682290            143.9035320
            2      7.0311140              4.8717590
            2      6.1438580              8.9830590
            d-h potential
              4
            2      8.3135150             36.3632370
            2      7.9989650             54.5489700
            2      5.1799660              9.7762850
            2      4.9422260             14.2647550
            f-h potential
              4
            2      5.8121630             19.8701980
            2      5.7537150             26.4164520
            2      2.5134720              0.9949700
            2      2.5362610              1.4907010
            g-h potential
              4
            2      9.8957780            -22.2232030
            2      9.7373340            -26.7154760
            2      3.0133310             -0.3730440
            2      3.0977630             -0.4859460
            -RN     0
            RN-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.1512420             49.9655510
            2     14.5212410            283.0700000
            2      8.0520380             62.0028700
            p-h potential
              4
            2     11.0099420             71.9691190
            2      9.6176250            143.8605590
            2      7.3360080              4.7147610
            2      6.4062530              9.0130650
            d-h potential
              4
            2      8.3692200             36.3683650
            2      8.1169750             54.5517610
            2      5.3536560              9.6344870
            2      5.0972120             14.3879020
            f-h potential
              4
            2      6.3485710             21.7972900
            2      6.2959490             28.9468050
            2      2.8821180              1.4473650
            2      2.9080480              2.1779640
            g-h potential
              4
            2     11.0152050            -25.2280950
            2     10.9098530            -30.5661210
            2      3.4827610             -0.5748000
            2      3.6004180             -0.7795380
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/Complexes_Cheeseman/Tuned_PBE/Gau-29546.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/Complexes_Cheeseman/Tuned_PBE/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     29549.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Sep-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=64GB
 %chk=NiComplex_LCPBE_augccpVDZr
 ----------------------------------------------------------------------
 #P LC-PBEPBE/Gen Integral=(UltraFineGrid) SCF=(XQC,NoSymm,MaxCyc=120,T
 ight) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq IOp(1/33=1,3/107=020
 0000000,3/108=0200000000,3/119=1000000000,3/120=1000000000,3/130=-1,3/
 131=-1)
 ----------------------------------------------------------------------
 1/29=2,33=1,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=1001009,75=-5,107=200000000,108=200000000,116=-2,119=1000000000,120=1000000000,130=-1,131=-1/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,8=3,13=1,32=2,38=6,98=1/2,8;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Sun Sep 12 18:45:33 2021, MaxMem=  8589934592 cpu:               1.2 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 ONIOM results not found on unit 2.
 -----------------
 ROA calculations.
 -----------------
 TstMul:  ICh=     0
 TstMul:  Mul=     1
 TstMul:  ICh=     0
 TstMul:  Mul=     1
 Structure from the checkpoint file:  "NiComplex_LCPBE_augccpVDZr.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  Ni                                               -0.000000000000     -0.000000000000      0.652500000000
  N                                                -0.082892000000      1.531465000000      1.779512000000
  N                                                 0.035135000000      1.258858000000     -0.736700000000
  N                                                -0.035135000000     -1.258858000000     -0.736700000000
  N                                                 0.082892000000     -1.531465000000      1.779512000000
  C                                                -0.174405000000      1.886424000000      3.066827000000
  H                                                -0.190593000000      1.149673000000      3.853964000000
  C                                                -0.246672000000      3.286447000000      3.185987000000
  H                                                -0.325652000000      3.840549000000      4.106914000000
  C                                                -0.197796000000      3.805625000000      1.891409000000
  H                                                -0.229262000000      4.843857000000      1.601943000000
  C                                                -0.097056000000      2.701930000000      1.030922000000
  C                                                -0.000000000000      2.502585000000     -0.361601000000
  H                                                 0.056610000000      3.325630000000     -1.068678000000
  C                                                 0.316614000000      0.700637000000     -2.048574000000
  H                                                 1.404478000000      0.553540000000     -2.107013000000
  C                                                -0.124490000000      1.490760000000     -3.271684000000
  H                                                 0.338173000000      2.479802000000     -3.282004000000
  H                                                -1.208016000000      1.640740000000     -3.234017000000
  C                                                 0.267203000000      0.718040000000     -4.538312000000
  H                                                 1.359244000000      0.694817000000     -4.613383000000
  H                                                -0.093288000000      1.247887000000     -5.422265000000
  C                                                -0.267203000000     -0.718040000000     -4.538312000000
  H                                                 0.093288000000     -1.247887000000     -5.422265000000
  H                                                -1.359244000000     -0.694817000000     -4.613383000000
  C                                                 0.124490000000     -1.490760000000     -3.271684000000
  H                                                 1.208016000000     -1.640740000000     -3.234017000000
  H                                                -0.338173000000     -2.479802000000     -3.282004000000
  C                                                -0.316614000000     -0.700637000000     -2.048574000000
  H                                                -1.404478000000     -0.553540000000     -2.107013000000
  C                                                -0.000000000000     -2.502585000000     -0.361601000000
  H                                                -0.056610000000     -3.325630000000     -1.068678000000
  C                                                 0.097056000000     -2.701930000000      1.030922000000
  C                                                 0.197796000000     -3.805625000000      1.891409000000
  H                                                 0.229262000000     -4.843857000000      1.601943000000
  C                                                 0.246672000000     -3.286447000000      3.185987000000
  H                                                 0.325652000000     -3.840549000000      4.106914000000
  C                                                 0.174405000000     -1.886424000000      3.066827000000
  H                                                 0.190593000000     -1.149673000000      3.853964000000
 Recover connectivity data from disk.
 After GenITR:
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     39 NQM=       39 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          58          14          14          14          14          12           1          12           1          12
 AtmWgt=  57.9353471  14.0030740  14.0030740  14.0030740  14.0030740  12.0000000   1.0078250  12.0000000   1.0078250  12.0000000
 NucSpn=           0           2           2           2           2           0           1           0           1           0
 AtZEff=  25.4800000   4.5500000   4.5500000   4.5500000   4.5500000   3.6000000   1.0000000   3.6000000   1.0000000   3.6000000
 NQMom=    0.0000000   2.0440000   2.0440000   2.0440000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.4037610   0.4037610   0.4037610   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000
 AtZNuc=  28.0000000   7.0000000   7.0000000   7.0000000   7.0000000   6.0000000   1.0000000   6.0000000   1.0000000   6.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1          12          12           1          12           1          12           1           1          12
 AtmWgt=   1.0078250  12.0000000  12.0000000   1.0078250  12.0000000   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000
 NucSpn=           1           0           0           1           0           1           0           1           1           0
 AtZEff=   1.0000000   3.6000000   3.6000000   1.0000000   3.6000000   1.0000000   3.6000000   1.0000000   1.0000000   3.6000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000
 AtZNuc=   1.0000000   6.0000000   6.0000000   1.0000000   6.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1          12           1           1          12           1           1          12           1
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250
 NucSpn=           1           1           0           1           1           0           1           1           0           1
 AtZEff=   1.0000000   1.0000000   3.6000000   1.0000000   1.0000000   3.6000000   1.0000000   1.0000000   3.6000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000

  Atom        31          32          33          34          35          36          37          38          39
 IAtWgt=          12           1          12          12           1          12           1          12           1
 AtmWgt=  12.0000000   1.0078250  12.0000000  12.0000000   1.0078250  12.0000000   1.0078250  12.0000000   1.0078250
 NucSpn=           0           1           0           0           1           0           1           0           1
 AtZEff=   3.6000000   1.0000000   3.6000000   3.6000000   1.0000000   3.6000000   1.0000000   3.6000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   2.7928460
 AtZNuc=   6.0000000   1.0000000   6.0000000   6.0000000   1.0000000   6.0000000   1.0000000   6.0000000   1.0000000
 No MM parameters found.
 Using perturbation frequencies:    0.085645
 Leave Link  101 at Sun Sep 12 18:45:33 2021, MaxMem=  8589934592 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         28           0       -0.000000   -0.000000    0.652500
      2          7           0       -0.082892    1.531465    1.779512
      3          7           0        0.035135    1.258858   -0.736700
      4          7           0       -0.035135   -1.258858   -0.736700
      5          7           0        0.082892   -1.531465    1.779512
      6          6           0       -0.174405    1.886424    3.066827
      7          1           0       -0.190593    1.149673    3.853964
      8          6           0       -0.246672    3.286447    3.185987
      9          1           0       -0.325652    3.840549    4.106914
     10          6           0       -0.197796    3.805625    1.891409
     11          1           0       -0.229262    4.843857    1.601943
     12          6           0       -0.097056    2.701930    1.030922
     13          6           0       -0.000000    2.502585   -0.361601
     14          1           0        0.056610    3.325630   -1.068678
     15          6           0        0.316614    0.700637   -2.048574
     16          1           0        1.404478    0.553540   -2.107013
     17          6           0       -0.124490    1.490760   -3.271684
     18          1           0        0.338173    2.479802   -3.282004
     19          1           0       -1.208016    1.640740   -3.234017
     20          6           0        0.267203    0.718040   -4.538312
     21          1           0        1.359244    0.694817   -4.613383
     22          1           0       -0.093288    1.247887   -5.422265
     23          6           0       -0.267203   -0.718040   -4.538312
     24          1           0        0.093288   -1.247887   -5.422265
     25          1           0       -1.359244   -0.694817   -4.613383
     26          6           0        0.124490   -1.490760   -3.271684
     27          1           0        1.208016   -1.640740   -3.234017
     28          1           0       -0.338173   -2.479802   -3.282004
     29          6           0       -0.316614   -0.700637   -2.048574
     30          1           0       -1.404478   -0.553540   -2.107013
     31          6           0       -0.000000   -2.502585   -0.361601
     32          1           0       -0.056610   -3.325630   -1.068678
     33          6           0        0.097056   -2.701930    1.030922
     34          6           0        0.197796   -3.805625    1.891409
     35          1           0        0.229262   -4.843857    1.601943
     36          6           0        0.246672   -3.286447    3.185987
     37          1           0        0.325652   -3.840549    4.106914
     38          6           0        0.174405   -1.886424    3.066827
     39          1           0        0.190593   -1.149673    3.853964
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Ni   0.000000
     2  N    1.903264   0.000000
     3  N    1.875056   2.533687   0.000000
     4  N    1.875056   3.757593   2.518696   0.000000
     5  N    1.903264   3.067413   3.757593   2.533687   0.000000
     6  C    3.068874   1.338488   3.860643   4.937511   3.661331
     7  H    3.406970   2.112041   4.597507   5.186462   3.400977
     8  C    4.156938   2.254985   4.424704   6.007663   5.029817
     9  H    5.175794   3.287492   5.500536   7.039101   5.868751
    10  C    4.007094   2.279809   3.667047   5.708100   5.345637
    11  H    4.941351   3.320376   4.288517   6.538354   6.385429
    12  C    2.730027   1.389452   2.285699   4.337760   4.302836
    13  C    2.700247   2.352511   1.299535   3.780263   4.567800
    14  H    3.745060   3.369076   2.093375   4.597408   5.630653
    15  C    2.808369   3.937527   1.453222   2.384190   4.437471
    16  H    3.145453   4.274773   2.061633   2.689801   4.604228
    17  C    4.199653   5.051531   2.550569   3.740926   5.889943
    18  H    4.663057   5.166777   2.839209   4.538228   6.463310
    19  H    4.388205   5.139389   2.815644   4.002488   6.071639
    20  C    5.247048   6.379587   3.846894   4.295554   6.708885
    21  H    5.482685   6.606727   4.135224   4.559584   6.888724
    22  H    6.202314   7.207365   4.687337   5.314289   7.721491
    23  C    5.247048   6.708885   4.295554   3.846894   6.379587
    24  H    6.202314   7.721491   5.314289   4.687337   7.207365
    25  H    5.482685   6.888724   4.559584   4.135224   6.606727
    26  C    4.199653   5.889943   3.740926   2.550569   5.051531
    27  H    4.388205   6.071639   4.002488   2.815644   5.139389
    28  H    4.663057   6.463310   4.538228   2.839209   5.166777
    29  C    2.808369   4.437471   2.384190   1.453222   3.937527
    30  H    3.145453   4.604228   2.689801   2.061633   4.274773
    31  C    2.700247   4.567800   3.780263   1.299535   2.352511
    32  H    3.745060   5.630653   4.597408   2.093375   3.369076
    33  C    2.730027   4.302836   4.337760   2.285699   1.389452
    34  C    4.007094   5.345637   5.708100   3.667047   2.279809
    35  H    4.941351   6.385429   6.538354   4.288517   3.320376
    36  C    4.156938   5.029817   6.007663   4.424704   2.254985
    37  H    5.175794   5.868751   7.039101   5.500536   3.287492
    38  C    3.068874   3.661331   4.937511   3.860643   1.338488
    39  H    3.406970   3.400977   5.186462   4.597507   2.112041
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.078262   0.000000
     8  C    1.406942   2.239451   0.000000
     9  H    2.218842   2.706111   1.077670   0.000000
    10  C    2.250664   3.302386   1.395660   2.219466   0.000000
    11  H    3.300804   4.326672   2.221491   2.700148   1.078289
    12  C    2.194525   3.223014   2.237934   3.287923   1.403114
    13  C    3.487720   4.431443   3.641520   4.675877   2.610190
    14  H    4.384870   5.387792   4.265641   5.215172   3.009524
    15  C    5.273947   5.941283   5.865521   6.939855   5.042721
    16  H    5.571182   6.199425   6.181499   7.239521   5.397288
    17  C    6.351044   7.134113   6.703800   7.746334   5.658755
    18  H    6.397069   7.278109   6.544282   7.542440   5.367427
    19  H    6.389785   7.177449   6.696938   7.714078   5.654844
    20  C    7.707028   8.415829   8.156321   9.210943   7.147777
    21  H    7.921971   8.620026   8.374108   9.422212   7.376572
    22  H    8.513459   9.277259   8.847670   9.878317   7.748727
    23  C    8.039278   8.597937   8.700640   9.773642   7.861913
    24  H    9.053190   9.585265   9.735387  10.810779   8.894523
    25  H    8.188545   8.744361   8.827143   9.883392   7.994702
    26  C    7.188284   7.605657   8.041205   9.114230   7.403586
    27  H    7.352048   7.744804   8.222514   9.289022   7.609809
    28  H    7.707036   8.007303   8.665616   9.723328   8.141898
    29  C    5.734146   6.187042   6.580453   7.649345   5.986984
    30  H    5.851079   6.317254   6.640923   7.686662   6.037034
    31  C    5.572067   5.580887   6.794050   7.765889   6.701395
    32  H    6.654456   6.654224   7.864977   8.843826   7.722490
    33  C    5.027086   4.784052   6.373626   7.241853   6.570818
    34  C    5.824050   5.343917   7.222947   7.977872   7.621523
    35  H    6.899675   6.416407   8.296840   9.055480   8.664855
    36  C    5.191349   4.507389   6.591383   7.209004   7.222947
    37  H    5.842094   5.023227   7.209004   7.708662   7.977872
    38  C    3.788938   3.157640   5.191349   5.842094   5.824050
    39  H    3.157640   2.330728   4.507389   5.023227   5.343917
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.220674   0.000000
    13  C    3.064249   1.410063   0.000000
    14  H    3.085280   2.195663   1.086538   0.000000
    15  C    5.548921   3.695889   2.488602   2.813963   0.000000
    16  H    5.901888   4.088621   2.969478   3.252594   1.099318
    17  C    5.916627   4.469911   3.083484   2.872765   1.521468
    18  H    5.455610   4.340518   2.940006   2.386109   2.165004
    19  H    5.882553   4.533218   3.233087   3.021064   2.147921
    20  C    7.414282   5.923248   4.549826   4.345369   2.490289
    21  H    7.639906   6.165022   4.815934   4.602496   2.768638
    22  H    7.892337   6.614974   5.214719   4.826303   3.442280
    23  C    8.284858   6.537699   5.280979   5.338022   2.924428
    24  H    9.303380   7.568415   6.299608   6.314438   3.902360
    25  H    8.401431   6.707398   5.490772   5.543787   3.366606
    26  C    8.000297   6.011668   4.942761   5.296740   2.516969
    27  H    8.215977   6.225086   5.184324   5.538886   2.771627
    28  H    8.803453   6.746096   5.785092   6.225569   3.473512
    29  C    6.638924   4.594449   3.634110   4.160567   1.537708
    30  H    6.653524   4.706811   3.789317   4.273275   2.130383
    31  C    7.607777   5.388461   5.005170   5.871222   3.634110
    32  H    8.596659   6.382902   5.871222   6.652224   4.160567
    33  C    7.574394   5.407345   5.388461   6.382902   4.594449
    34  C    8.664855   6.570818   6.701395   7.722490   5.986984
    35  H    9.698559   7.574394   7.607777   8.596659   6.638924
    36  C    8.296840   6.373626   6.794050   7.864977   6.580453
    37  H    9.055480   7.241853   7.765889   8.843826   7.649345
    38  C    6.899675   5.027086   5.572067   6.654456   5.734146
    39  H    6.416407   4.784052   5.580887   6.654224   6.187042
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.138360   0.000000
    18  H    2.495615   1.091956   0.000000
    19  H    3.045861   1.094505   1.759838   0.000000
    20  C    2.689176   1.534557   2.164983   2.174588   0.000000
    21  H    2.510756   2.152939   2.449761   3.064024   1.094865
    22  H    3.703555   2.164477   2.506889   2.487043   1.091817
    23  C    3.212888   2.550198   3.488694   2.854848   1.532291
    24  H    3.994403   3.488927   4.305386   3.850453   2.162519
    25  H    3.934266   2.846317   3.838229   2.716679   2.155720
    26  C    2.678431   2.991898   3.976321   3.403422   2.550198
    27  H    2.474591   3.403422   4.211626   4.074963   2.854848
    28  H    3.690339   3.976321   5.005509   4.211626   3.488694
    29  C    2.130383   2.516969   3.473512   2.771627   2.924428
    30  H    3.019248   2.678431   3.690339   2.474591   3.212888
    31  C    3.789317   4.942761   5.785092   5.184324   5.280979
    32  H    4.273275   5.296740   6.225569   5.538886   5.338022
    33  C    4.706811   6.011668   6.746096   6.225086   6.537699
    34  C    6.037034   7.403586   8.141898   7.609809   7.861913
    35  H    6.653524   8.000297   8.803453   8.215977   8.284858
    36  C    6.640923   8.041205   8.665616   8.222514   8.700640
    37  H    7.686662   9.114230   9.723328   9.289022   9.773642
    38  C    5.851079   7.188284   7.707036   7.352048   8.039278
    39  H    6.317254   7.605657   8.007303   7.744804   8.597937
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.752149   0.000000
    23  C    2.155720   2.162519   0.000000
    24  H    2.455816   2.502738   1.091817   0.000000
    25  H    3.053074   2.455816   1.094865   1.752149   0.000000
    26  C    2.846317   3.488927   1.534557   2.164477   2.152939
    27  H    2.716679   3.850453   2.174588   2.487043   3.064024
    28  H    3.838229   4.305386   2.164983   2.506889   2.449761
    29  C    3.366606   3.902360   2.490289   3.442280   2.768638
    30  H    3.934266   3.994403   2.689176   3.703555   2.510756
    31  C    5.490772   6.299608   4.549826   5.214719   4.815934
    32  H    5.543787   6.314438   4.345369   4.826303   4.602496
    33  C    6.707398   7.568415   5.923248   6.614974   6.165022
    34  C    7.994702   8.894523   7.147777   7.748727   7.376572
    35  H    8.401431   9.303380   7.414282   7.892337   7.639906
    36  C    8.827143   9.735387   8.156321   8.847670   8.374108
    37  H    9.883392  10.810779   9.210943   9.878317   9.422212
    38  C    8.188545   9.053190   7.707028   8.513459   7.921971
    39  H    8.744361   9.585265   8.415829   9.277259   8.620026
                   26         27         28         29         30
    26  C    0.000000
    27  H    1.094505   0.000000
    28  H    1.091956   1.759838   0.000000
    29  C    1.521468   2.147921   2.165004   0.000000
    30  H    2.138360   3.045861   2.495615   1.099318   0.000000
    31  C    3.083484   3.233087   2.940006   2.488602   2.969478
    32  H    2.872765   3.021064   2.386109   2.813963   3.252594
    33  C    4.469911   4.533218   4.340518   3.695889   4.088621
    34  C    5.658755   5.654844   5.367427   5.042721   5.397288
    35  H    5.916627   5.882553   5.455610   5.548921   5.901888
    36  C    6.703800   6.696938   6.544282   5.865521   6.181499
    37  H    7.746334   7.714078   7.542440   6.939855   7.239521
    38  C    6.351044   6.389785   6.397069   5.273947   5.571182
    39  H    7.134113   7.177449   7.278109   5.941283   6.199425
                   31         32         33         34         35
    31  C    0.000000
    32  H    1.086538   0.000000
    33  C    1.410063   2.195663   0.000000
    34  C    2.610190   3.009524   1.403114   0.000000
    35  H    3.064249   3.085280   2.220674   1.078289   0.000000
    36  C    3.641520   4.265641   2.237934   1.395660   2.221491
    37  H    4.675877   5.215172   3.287923   2.219466   2.700148
    38  C    3.487720   4.384870   2.194525   2.250664   3.300804
    39  H    4.431443   5.387792   3.223014   3.302386   4.326672
                   36         37         38         39
    36  C    0.000000
    37  H    1.077670   0.000000
    38  C    1.406942   2.218842   0.000000
    39  H    2.239451   2.706111   1.078262   0.000000
 Stoichiometry    C16H18N4Ni
 Framework group  C2[C2(Ni),X(C16H18N4)]
 Deg. of freedom    56
 Full point group                 C2      NOp   2
 RotChk:  IX=0 Diff= 2.69D-16
 Largest Abelian subgroup         C2      NOp   2
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         28           0        0.000000    0.000000    0.652500
      2          7           0       -0.082892    1.531465    1.779512
      3          7           0        0.035135    1.258858   -0.736700
      4          7           0       -0.035135   -1.258858   -0.736700
      5          7           0        0.082892   -1.531465    1.779512
      6          6           0       -0.174405    1.886424    3.066827
      7          1           0       -0.190593    1.149673    3.853964
      8          6           0       -0.246672    3.286447    3.185987
      9          1           0       -0.325652    3.840549    4.106914
     10          6           0       -0.197796    3.805625    1.891409
     11          1           0       -0.229262    4.843857    1.601943
     12          6           0       -0.097056    2.701930    1.030922
     13          6           0        0.000000    2.502585   -0.361601
     14          1           0        0.056610    3.325630   -1.068678
     15          6           0        0.316614    0.700637   -2.048574
     16          1           0        1.404478    0.553540   -2.107013
     17          6           0       -0.124490    1.490760   -3.271684
     18          1           0        0.338173    2.479802   -3.282004
     19          1           0       -1.208016    1.640740   -3.234017
     20          6           0        0.267203    0.718040   -4.538312
     21          1           0        1.359244    0.694817   -4.613383
     22          1           0       -0.093288    1.247887   -5.422265
     23          6           0       -0.267203   -0.718040   -4.538312
     24          1           0        0.093288   -1.247887   -5.422265
     25          1           0       -1.359244   -0.694817   -4.613383
     26          6           0        0.124490   -1.490760   -3.271684
     27          1           0        1.208016   -1.640740   -3.234017
     28          1           0       -0.338173   -2.479802   -3.282004
     29          6           0       -0.316614   -0.700637   -2.048574
     30          1           0       -1.404478   -0.553540   -2.107013
     31          6           0       -0.000000   -2.502585   -0.361601
     32          1           0       -0.056610   -3.325630   -1.068678
     33          6           0        0.097056   -2.701930    1.030922
     34          6           0        0.197796   -3.805625    1.891409
     35          1           0        0.229262   -4.843857    1.601943
     36          6           0        0.246672   -3.286447    3.185987
     37          1           0        0.325652   -3.840549    4.106914
     38          6           0        0.174405   -1.886424    3.066827
     39          1           0        0.190593   -1.149673    3.853964
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.3745811           0.2799131           0.1619734
 Leave Link  202 at Sun Sep 12 18:45:34 2021, MaxMem=  8589934592 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       7      9     11     14     16     18     19     21     22     24
 Centers:      25     27     28     30     32     35     37     39
 S 4 1.00
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 S 1 1.00
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 S 1 1.00
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 P 1 1.00
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 P 1 1.00
     Exponent=  1.4100000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      8     10     12     13     15     17     20     23     26
 Centers:      29     31     33     34     36     38
 S 9 1.00
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 P 4 1.00
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 P 1 1.00
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 P 1 1.00
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 D 1 1.00
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 D 1 1.00
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 ****
 Centers:       2      3      4      5
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 S 9 1.00
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 S 1 1.00
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 S 1 1.00
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 P 4 1.00
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 P 1 1.00
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 P 1 1.00
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 D 1 1.00
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 D 1 1.00
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 ****
 Centers:       1
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 S 20 1.00
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 P 16 1.00
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     Exponent=  4.2366000000D-02 Coefficients=  1.3090000000D-03
 P 16 1.00
     Exponent=  2.1027920000D+04 Coefficients=  3.0000000000D-06
     Exponent=  4.9775600000D+03 Coefficients=  2.6000000000D-05
     Exponent=  1.6167400000D+03 Coefficients=  1.5200000000D-04
     Exponent=  6.1867180000D+02 Coefficients=  6.7800000000D-04
     Exponent=  2.6251830000D+02 Coefficients=  2.4270000000D-03
     Exponent=  1.1969070000D+02 Coefficients=  7.2010000000D-03
     Exponent=  5.7465850000D+01 Coefficients=  1.6578000000D-02
     Exponent=  2.8528290000D+01 Coefficients=  2.8392000000D-02
     Exponent=  1.4521480000D+01 Coefficients=  2.8599000000D-02
     Exponent=  7.4538500000D+00 Coefficients= -1.0132000000D-02
     Exponent=  3.7235530000D+00 Coefficients= -8.2912000000D-02
     Exponent=  1.8098130000D+00 Coefficients= -1.1599800000D-01
     Exponent=  8.5133600000D-01 Coefficients= -7.2795000000D-02
     Exponent=  3.2481400000D-01 Coefficients=  1.9564000000D-01
     Exponent=  1.1952200000D-01 Coefficients=  5.6709900000D-01
     Exponent=  4.2366000000D-02 Coefficients=  3.9527000000D-01
 P 16 1.00
     Exponent=  2.1027920000D+04 Coefficients=  6.0000000000D-06
     Exponent=  4.9775600000D+03 Coefficients=  5.3000000000D-05
     Exponent=  1.6167400000D+03 Coefficients=  3.0500000000D-04
     Exponent=  6.1867180000D+02 Coefficients=  1.3640000000D-03
     Exponent=  2.6251830000D+02 Coefficients=  4.8760000000D-03
     Exponent=  1.1969070000D+02 Coefficients=  1.4503000000D-02
     Exponent=  5.7465850000D+01 Coefficients=  3.3296000000D-02
     Exponent=  2.8528290000D+01 Coefficients=  5.7482000000D-02
     Exponent=  1.4521480000D+01 Coefficients=  5.8702000000D-02
     Exponent=  7.4538500000D+00 Coefficients= -1.9904000000D-02
     Exponent=  3.7235530000D+00 Coefficients= -1.9469500000D-01
     Exponent=  1.8098130000D+00 Coefficients= -2.3961300000D-01
     Exponent=  8.5133600000D-01 Coefficients= -2.2320000000D-03
     Exponent=  3.2481400000D-01 Coefficients=  5.2143500000D-01
     Exponent=  1.1952200000D-01 Coefficients=  5.4554000000D-01
     Exponent=  4.2366000000D-02 Coefficients=  4.3622000000D-02
 P 1 1.00
     Exponent=  4.2366000000D-02 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.5020000000D-02 Coefficients=  1.0000000000D+00
 D 8 1.00
     Exponent=  1.4025270000D+02 Coefficients=  3.3760000000D-03
     Exponent=  4.1726100000D+01 Coefficients=  2.5141000000D-02
     Exponent=  1.5398100000D+01 Coefficients=  9.7746000000D-02
     Exponent=  6.2771000000D+00 Coefficients=  2.3470900000D-01
     Exponent=  2.6185000000D+00 Coefficients=  3.4694500000D-01
     Exponent=  1.0526000000D+00 Coefficients=  3.5106800000D-01
     Exponent=  3.9160000000D-01 Coefficients=  2.5025500000D-01
     Exponent=  1.2620000000D-01 Coefficients=  1.0008200000D-01
 D 8 1.00
     Exponent=  1.4025270000D+02 Coefficients= -3.4950000000D-03
     Exponent=  4.1726100000D+01 Coefficients= -2.6015000000D-02
     Exponent=  1.5398100000D+01 Coefficients= -1.0387600000D-01
     Exponent=  6.2771000000D+00 Coefficients= -2.5207000000D-01
     Exponent=  2.6185000000D+00 Coefficients= -2.9458000000D-01
     Exponent=  1.0526000000D+00 Coefficients=  1.1520000000D-03
     Exponent=  3.9160000000D-01 Coefficients=  4.3858900000D-01
     Exponent=  1.2620000000D-01 Coefficients=  5.4362600000D-01
 D 1 1.00
     Exponent=  1.2620000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  4.0670000000D-02 Coefficients=  1.0000000000D+00
 F 2 1.00
     Exponent=  4.3455000000D+00 Coefficients=  4.1742900000D-01
     Exponent=  1.0680000000D+00 Coefficients=  7.7148300000D-01
 F 1 1.00
     Exponent=  4.0830000000D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 Ernie:  126 primitive shells out of 893 were deleted.
 There are   368 symmetry adapted cartesian basis functions of A   symmetry.
 There are   363 symmetry adapted cartesian basis functions of B   symmetry.
 There are   342 symmetry adapted basis functions of A   symmetry.
 There are   339 symmetry adapted basis functions of B   symmetry.
   681 basis functions,  1464 primitive gaussians,   731 cartesian basis functions
    85 alpha electrons       85 beta electrons
       nuclear repulsion energy      2160.8498980136 Hartrees.
 IExCor=11009 DFT=T Ex=LC-PBE+HF Corr=PBE ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   39 NActive=   39 NUniq=   20 SFac= 3.80D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sun Sep 12 18:45:36 2021, MaxMem=  8589934592 cpu:              14.0 elap:               1.8
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   681 RedAO= T EigKep=  1.14D-06  NBF=   342   339
 NBsUse=   681 1.00D-06 EigRej= -1.00D+00 NBFU=   342   339
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   731   731   731   731   731 MxSgAt=    39 MxSgA2=    39.
 Leave Link  302 at Sun Sep 12 18:45:38 2021, MaxMem=  8589934592 cpu:              11.1 elap:               1.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Sun Sep 12 18:45:38 2021, MaxMem=  8589934592 cpu:               2.2 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "NiComplex_LCPBE_augccpVDZr.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A)
                 (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B)
                 (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A)
                 (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A)
                 (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B)
                 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B)
                 (A)
       Virtual   (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
                 (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A)
                 (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
                 (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B)
                 (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A)
                 (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A)
                 (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A)
                 (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B)
                 (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
                 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A)
                 (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A)
                 (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B)
                 (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A)
                 (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A)
                 (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
                 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B)
                 (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A)
                 (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A)
                 (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
                 (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
                 (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B)
                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
                 (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A)
                 (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A)
                 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
                 (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B)
                 (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
                 (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A)
                 (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B)
                 (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A)
                 (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
                 (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B)
                 (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B)
                 (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B)
                 (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B)
                 (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A)
                 (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A)
                 (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
                 (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B)
                 (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B)
                 (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B)
                 (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B)
                 (A) (B) (B) (A) (A) (B) (B) (A)
 The electronic state of the initial guess is 1-A.
 Leave Link  401 at Sun Sep 12 18:45:41 2021, MaxMem=  8589934592 cpu:              18.8 elap:               2.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  8589934592 LenX=  8588851584 LenY=  8588316492
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 E= -2345.05061927972    
 DIIS: error= 8.06D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2345.05061927972     IErMin= 1 ErrMin= 8.06D-03
 ErrMax= 8.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 1.30D-01
 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.06D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.275 Goal=   None    Shift=    0.000
 GapD=    0.275 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.59D-02 MaxDP=7.49D+00              OVMax= 1.25D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.43D-02    CP:  1.70D+00
 E= -2345.22590948431     Delta-E=       -0.175290204589 Rises=F Damp=F
 DIIS: error= 5.77D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2345.22590948431     IErMin= 2 ErrMin= 5.77D-03
 ErrMax= 5.77D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-02 BMatP= 1.30D-01
 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.77D-02
 Coeff-Com:  0.211D+00 0.789D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.199D+00 0.801D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.10D-03 MaxDP=4.38D-01 DE=-1.75D-01 OVMax= 6.47D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.07D-03    CP:  1.69D+00  1.00D+00
 E= -2345.18991373342     Delta-E=        0.035995750890 Rises=F Damp=F
 DIIS: error= 1.61D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2345.22590948431     IErMin= 2 ErrMin= 5.77D-03
 ErrMax= 1.61D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-01 BMatP= 3.64D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.693D+00 0.307D+00
 Coeff:      0.000D+00 0.693D+00 0.307D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 RMSDP=2.92D-03 MaxDP=1.27D+00 DE= 3.60D-02 OVMax= 5.16D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.14D-03    CP:  1.71D+00  1.03D+00  4.74D-01
 E= -2345.24778179732     Delta-E=       -0.057868063898 Rises=F Damp=F
 DIIS: error= 3.40D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2345.24778179732     IErMin= 4 ErrMin= 3.40D-03
 ErrMax= 3.40D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-03 BMatP= 3.64D-02
 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-02
 Coeff-Com: -0.315D-01 0.340D+00 0.222D+00 0.470D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.304D-01 0.328D+00 0.214D+00 0.488D+00
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=8.38D-04 MaxDP=1.14D-01 DE=-5.79D-02 OVMax= 1.50D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.31D-04    CP:  1.72D+00  1.03D+00  5.15D-01  8.34D-01
 E= -2345.25135089909     Delta-E=       -0.003569101773 Rises=F Damp=F
 DIIS: error= 7.11D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2345.25135089909     IErMin= 5 ErrMin= 7.11D-04
 ErrMax= 7.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-04 BMatP= 6.72D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.11D-03
 Coeff-Com: -0.945D-02-0.747D-02 0.555D-01 0.266D+00 0.695D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.123D-01 0.988D+00
 Coeff:     -0.939D-02-0.741D-02 0.551D-01 0.265D+00 0.697D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=4.75D-04 MaxDP=1.81D-01 DE=-3.57D-03 OVMax= 9.20D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.29D-04    CP:  1.71D+00  1.03D+00  5.65D-01  7.46D-01  1.16D+00
 E= -2345.25226098091     Delta-E=       -0.000910081812 Rises=F Damp=F
 DIIS: error= 5.02D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2345.25226098091     IErMin= 6 ErrMin= 5.02D-04
 ErrMax= 5.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-05 BMatP= 8.75D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.02D-03
 Coeff-Com:  0.216D-02-0.727D-01-0.176D-01 0.606D-01 0.332D+00 0.695D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.215D-02-0.724D-01-0.176D-01 0.603D-01 0.331D+00 0.697D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.75D-04 MaxDP=2.49D-02 DE=-9.10D-04 OVMax= 5.80D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.43D-04    CP:  1.71D+00  1.03D+00  5.88D-01  7.38D-01  1.25D+00
                    CP:  1.05D+00
 E= -2345.25240597626     Delta-E=       -0.000144995356 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2345.25240597626     IErMin= 7 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 8.98D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
 Coeff-Com:  0.274D-02-0.364D-01-0.185D-01-0.232D-02 0.498D-01 0.361D+00
 Coeff-Com:  0.644D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.273D-02-0.363D-01-0.185D-01-0.232D-02 0.497D-01 0.360D+00
 Coeff:      0.644D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=7.96D-05 MaxDP=2.34D-02 DE=-1.45D-04 OVMax= 2.62D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.63D-05    CP:  1.71D+00  1.03D+00  5.91D-01  7.26D-01  1.26D+00
                    CP:  1.08D+00  1.05D+00
 E= -2345.25243395327     Delta-E=       -0.000027977007 Rises=F Damp=F
 DIIS: error= 7.11D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2345.25243395327     IErMin= 8 ErrMin= 7.11D-05
 ErrMax= 7.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-06 BMatP= 1.88D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.894D-03-0.378D-02-0.325D-02-0.134D-01-0.437D-01 0.419D-01
 Coeff-Com:  0.323D+00 0.698D+00
 Coeff:      0.894D-03-0.378D-02-0.325D-02-0.134D-01-0.437D-01 0.419D-01
 Coeff:      0.323D+00 0.698D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.84D-05 MaxDP=1.27D-02 DE=-2.80D-05 OVMax= 1.32D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.88D-05    CP:  1.71D+00  1.03D+00  5.94D-01  7.18D-01  1.27D+00
                    CP:  1.12D+00  1.11D+00  1.10D+00
 E= -2345.25244084523     Delta-E=       -0.000006891962 Rises=F Damp=F
 DIIS: error= 4.84D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2345.25244084523     IErMin= 9 ErrMin= 4.84D-05
 ErrMax= 4.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 5.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-03 0.665D-02 0.448D-02-0.753D-02-0.331D-01-0.636D-01
 Coeff-Com:  0.153D-01 0.356D+00 0.722D+00
 Coeff:     -0.189D-03 0.665D-02 0.448D-02-0.753D-02-0.331D-01-0.636D-01
 Coeff:      0.153D-01 0.356D+00 0.722D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.95D-05 MaxDP=7.37D-03 DE=-6.89D-06 OVMax= 7.07D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  1.71D+00  1.03D+00  5.97D-01  7.12D-01  1.27D+00
                    CP:  1.14D+00  1.15D+00  1.13D+00  9.26D-01
 E= -2345.25244296883     Delta-E=       -0.000002123597 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2345.25244296883     IErMin=10 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-03 0.280D-02 0.243D-02-0.433D-03-0.339D-02-0.265D-01
 Coeff-Com: -0.505D-01-0.502D-02 0.177D+00 0.904D+00
 Coeff:     -0.218D-03 0.280D-02 0.243D-02-0.433D-03-0.339D-02-0.265D-01
 Coeff:     -0.505D-01-0.502D-02 0.177D+00 0.904D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=5.38D-06 MaxDP=3.16D-04 DE=-2.12D-06 OVMax= 4.66D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.63D-06    CP:  1.71D+00  1.03D+00  5.97D-01  7.12D-01  1.27D+00
                    CP:  1.14D+00  1.15D+00  1.15D+00  9.90D-01  1.07D+00
 E= -2345.25244334880     Delta-E=       -0.000000379972 Rises=F Damp=F
 DIIS: error= 5.97D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2345.25244334880     IErMin=11 ErrMin= 5.97D-06
 ErrMax= 5.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.634D-04-0.536D-04 0.206D-03 0.123D-02 0.395D-02 0.956D-03
 Coeff-Com: -0.256D-01-0.640D-01-0.729D-01 0.361D+00 0.795D+00
 Coeff:     -0.634D-04-0.536D-04 0.206D-03 0.123D-02 0.395D-02 0.956D-03
 Coeff:     -0.256D-01-0.640D-01-0.729D-01 0.361D+00 0.795D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.70D-06 MaxDP=1.33D-03 DE=-3.80D-07 OVMax= 2.71D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.93D-06    CP:  1.71D+00  1.03D+00  5.97D-01  7.13D-01  1.27D+00
                    CP:  1.13D+00  1.15D+00  1.16D+00  1.02D+00  1.20D+00
                    CP:  1.17D+00
 E= -2345.25244342312     Delta-E=       -0.000000074318 Rises=F Damp=F
 DIIS: error= 2.50D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2345.25244342312     IErMin=12 ErrMin= 2.50D-06
 ErrMax= 2.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04-0.533D-03-0.322D-03 0.635D-03 0.199D-02 0.571D-02
 Coeff-Com: -0.272D-02-0.239D-01-0.697D-01-0.178D-01 0.374D+00 0.732D+00
 Coeff:      0.130D-04-0.533D-03-0.322D-03 0.635D-03 0.199D-02 0.571D-02
 Coeff:     -0.272D-02-0.239D-01-0.697D-01-0.178D-01 0.374D+00 0.732D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=4.52D-04 DE=-7.43D-08 OVMax= 1.12D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.48D-07    CP:  1.71D+00  1.03D+00  5.97D-01  7.14D-01  1.27D+00
                    CP:  1.13D+00  1.15D+00  1.16D+00  1.03D+00  1.24D+00
                    CP:  1.30D+00  1.18D+00
 E= -2345.25244343878     Delta-E=       -0.000000015662 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2345.25244343878     IErMin=13 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-10 BMatP= 5.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-04-0.155D-03-0.144D-03-0.315D-04-0.305D-03 0.192D-02
 Coeff-Com:  0.367D-02 0.709D-02-0.102D-01-0.835D-01-0.434D-01 0.229D+00
 Coeff-Com:  0.896D+00
 Coeff:      0.190D-04-0.155D-03-0.144D-03-0.315D-04-0.305D-03 0.192D-02
 Coeff:      0.367D-02 0.709D-02-0.102D-01-0.835D-01-0.434D-01 0.229D+00
 Coeff:      0.896D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=8.26D-07 MaxDP=1.47D-04 DE=-1.57D-08 OVMax= 6.90D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.38D-07    CP:  1.71D+00  1.03D+00  5.97D-01  7.14D-01  1.27D+00
                    CP:  1.13D+00  1.15D+00  1.17D+00  1.03D+00  1.25D+00
                    CP:  1.36D+00  1.36D+00  1.17D+00
 E= -2345.25244344217     Delta-E=       -0.000000003389 Rises=F Damp=F
 DIIS: error= 5.83D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2345.25244344217     IErMin=14 ErrMin= 5.83D-07
 ErrMax= 5.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 6.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.816D-06 0.665D-04 0.136D-04-0.113D-03-0.481D-03-0.574D-03
 Coeff-Com:  0.117D-02 0.815D-02 0.123D-01-0.155D-01-0.886D-01-0.100D+00
 Coeff-Com:  0.244D+00 0.940D+00
 Coeff:      0.816D-06 0.665D-04 0.136D-04-0.113D-03-0.481D-03-0.574D-03
 Coeff:      0.117D-02 0.815D-02 0.123D-01-0.155D-01-0.886D-01-0.100D+00
 Coeff:      0.244D+00 0.940D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.47D-07 MaxDP=5.87D-05 DE=-3.39D-09 OVMax= 2.90D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  1.71D+00  1.03D+00  5.97D-01  7.14D-01  1.27D+00
                    CP:  1.13D+00  1.15D+00  1.17D+00  1.03D+00  1.26D+00
                    CP:  1.36D+00  1.43D+00  1.34D+00  1.18D+00
 E= -2345.25244344322     Delta-E=       -0.000000001051 Rises=F Damp=F
 DIIS: error= 3.19D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2345.25244344322     IErMin=15 ErrMin= 3.19D-07
 ErrMax= 3.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 2.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-05 0.485D-04 0.372D-04-0.247D-04-0.343D-04-0.498D-03
 Coeff-Com: -0.569D-03 0.948D-03 0.525D-02 0.126D-01-0.154D-01-0.756D-01
 Coeff-Com: -0.116D+00 0.244D+00 0.945D+00
 Coeff:     -0.350D-05 0.485D-04 0.372D-04-0.247D-04-0.343D-04-0.498D-03
 Coeff:     -0.569D-03 0.948D-03 0.525D-02 0.126D-01-0.154D-01-0.756D-01
 Coeff:     -0.116D+00 0.244D+00 0.945D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.72D-07 MaxDP=4.47D-05 DE=-1.05D-09 OVMax= 1.33D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.42D-08    CP:  1.71D+00  1.03D+00  5.97D-01  7.14D-01  1.27D+00
                    CP:  1.13D+00  1.15D+00  1.17D+00  1.03D+00  1.27D+00
                    CP:  1.36D+00  1.44D+00  1.41D+00  1.33D+00  1.21D+00
 E= -2345.25244344341     Delta-E=       -0.000000000192 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2345.25244344341     IErMin=16 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-12 BMatP= 2.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-05 0.924D-05 0.151D-04 0.220D-05 0.550D-04-0.996D-04
 Coeff-Com: -0.423D-03-0.838D-03-0.294D-04 0.689D-02 0.754D-02-0.141D-01
 Coeff-Com: -0.816D-01-0.502D-01 0.383D+00 0.750D+00
 Coeff:     -0.121D-05 0.924D-05 0.151D-04 0.220D-05 0.550D-04-0.996D-04
 Coeff:     -0.423D-03-0.838D-03-0.294D-04 0.689D-02 0.754D-02-0.141D-01
 Coeff:     -0.816D-01-0.502D-01 0.383D+00 0.750D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=8.28D-08 MaxDP=3.62D-05 DE=-1.92D-10 OVMax= 3.68D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.22D-08    CP:  1.71D+00  1.03D+00  5.97D-01  7.14D-01  1.27D+00
                    CP:  1.13D+00  1.15D+00  1.17D+00  1.03D+00  1.27D+00
                    CP:  1.36D+00  1.44D+00  1.41D+00  1.36D+00  1.30D+00
                    CP:  1.06D+00
 E= -2345.25244344303     Delta-E=        0.000000000387 Rises=F Damp=F
 DIIS: error= 2.13D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2345.25244344341     IErMin=17 ErrMin= 2.13D-08
 ErrMax= 2.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-13 BMatP= 8.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-06-0.451D-05-0.154D-05 0.234D-05 0.128D-04 0.369D-04
 Coeff-Com: -0.508D-04-0.380D-03-0.804D-03 0.357D-03 0.461D-02 0.695D-02
 Coeff-Com: -0.573D-02-0.494D-01-0.357D-01 0.165D+00 0.915D+00
 Coeff:      0.114D-06-0.451D-05-0.154D-05 0.234D-05 0.128D-04 0.369D-04
 Coeff:     -0.508D-04-0.380D-03-0.804D-03 0.357D-03 0.461D-02 0.695D-02
 Coeff:     -0.573D-02-0.494D-01-0.357D-01 0.165D+00 0.915D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.24D-08 MaxDP=1.34D-05 DE= 3.87D-10 OVMax= 1.19D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.71D+00  1.03D+00  5.97D-01  7.14D-01  1.27D+00
                    CP:  1.13D+00  1.15D+00  1.17D+00  1.03D+00  1.27D+00
                    CP:  1.36D+00  1.44D+00  1.41D+00  1.36D+00  1.34D+00
                    CP:  1.13D+00  1.20D+00
 E= -2345.25244344296     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 1.40D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2345.25244344341     IErMin=18 ErrMin= 1.40D-08
 ErrMax= 1.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-14 BMatP= 3.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-06-0.247D-05-0.189D-05-0.332D-06-0.231D-05 0.220D-04
 Coeff-Com:  0.308D-04-0.405D-04-0.287D-03-0.590D-03 0.727D-03 0.398D-02
 Coeff-Com:  0.685D-02-0.121D-01-0.533D-01-0.272D-01 0.324D+00 0.757D+00
 Coeff:      0.149D-06-0.247D-05-0.189D-05-0.332D-06-0.231D-05 0.220D-04
 Coeff:      0.308D-04-0.405D-04-0.287D-03-0.590D-03 0.727D-03 0.398D-02
 Coeff:      0.685D-02-0.121D-01-0.533D-01-0.272D-01 0.324D+00 0.757D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=8.73D-09 MaxDP=3.35D-06 DE= 6.09D-11 OVMax= 2.13D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.73D-09    CP:  1.71D+00  1.03D+00  5.97D-01  7.14D-01  1.27D+00
                    CP:  1.13D+00  1.15D+00  1.17D+00  1.03D+00  1.27D+00
                    CP:  1.36D+00  1.44D+00  1.41D+00  1.36D+00  1.34D+00
                    CP:  1.15D+00  1.28D+00  1.09D+00
 E= -2345.25244344297     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 7.53D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2345.25244344341     IErMin=19 ErrMin= 7.53D-09
 ErrMax= 7.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-14 BMatP= 9.86D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.651D-07-0.403D-06-0.406D-06-0.561D-06-0.154D-05 0.586D-05
 Coeff-Com:  0.231D-04 0.403D-04-0.850D-05-0.285D-03-0.428D-03 0.564D-03
 Coeff-Com:  0.342D-02 0.272D-02-0.131D-01-0.344D-01-0.198D-01 0.255D+00
 Coeff-Com:  0.806D+00
 Coeff:      0.651D-07-0.403D-06-0.406D-06-0.561D-06-0.154D-05 0.586D-05
 Coeff:      0.231D-04 0.403D-04-0.850D-05-0.285D-03-0.428D-03 0.564D-03
 Coeff:      0.342D-02 0.272D-02-0.131D-01-0.344D-01-0.198D-01 0.255D+00
 Coeff:      0.806D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=3.25D-09 MaxDP=1.11D-06 DE=-8.19D-12 OVMax= 5.66D-08

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.39D-09    CP:  1.71D+00  1.03D+00  5.97D-01  7.14D-01  1.27D+00
                    CP:  1.13D+00  1.15D+00  1.17D+00  1.03D+00  1.27D+00
                    CP:  1.36D+00  1.44D+00  1.41D+00  1.36D+00  1.34D+00
                    CP:  1.15D+00  1.31D+00  1.17D+00  1.04D+00
 E= -2345.25244344330     Delta-E=       -0.000000000326 Rises=F Damp=F
 DIIS: error= 9.91D-10 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2345.25244344341     IErMin=20 ErrMin= 9.91D-10
 ErrMax= 9.91D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-16 BMatP= 1.84D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.33D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.64D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.64D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.66D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.85D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.653D-06 0.320D-05 0.131D-04 0.131D-04-0.197D-04-0.124D-03
 Coeff-Com: -0.514D-04 0.244D-03 0.709D-03 0.936D-03-0.334D-02-0.191D-01
 Coeff-Com: -0.106D-01 0.150D+00 0.881D+00
 Coeff:      0.653D-06 0.320D-05 0.131D-04 0.131D-04-0.197D-04-0.124D-03
 Coeff:     -0.514D-04 0.244D-03 0.709D-03 0.936D-03-0.334D-02-0.191D-01
 Coeff:     -0.106D-01 0.150D+00 0.881D+00
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.08D-09 MaxDP=1.77D-07 DE=-3.26D-10 OVMax= 3.14D-08

 SCF Done:  E(RLC-PBE+HF-PBE) =  -2345.25244344     A.U. after   20 cycles
            NFock= 20  Conv=0.11D-08     -V/T= 2.0025
 KE= 2.339405717323D+03 PE=-9.871534057756D+03 EE= 3.026025998976D+03
 Leave Link  502 at Sun Sep 12 19:36:45 2021, MaxMem=  8589934592 cpu:           24497.0 elap:            3063.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Sun Sep 12 19:36:46 2021, MaxMem=  8589934592 cpu:               0.1 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   681
 NBasis=   681 NAE=    85 NBE=    85 NFC=     0 NFV=     0
 NROrb=    681 NOA=    85 NOB=    85 NVA=   596 NVB=   596

 **** Warning!!: The largest alpha MO coefficient is  0.19127891D+03

 Leave Link  801 at Sun Sep 12 19:36:46 2021, MaxMem=  8589934592 cpu:               0.9 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
        12169 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    8589934592 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.085645
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          39
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 8.44D-13 8.33D-09 XBig12= 1.00D+00 4.32D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 8.44D-13 8.33D-09 XBig12= 6.71D-01 1.41D-01.
     11 vectors produced by pass  2 Test12= 8.44D-13 8.33D-09 XBig12= 1.00D+00 1.97D-01.
     11 vectors produced by pass  3 Test12= 8.44D-13 8.33D-09 XBig12= 6.83D-01 1.38D-01.
     11 vectors produced by pass  4 Test12= 8.44D-13 8.33D-09 XBig12= 1.82D-01 6.74D-02.
     11 vectors produced by pass  5 Test12= 8.44D-13 8.33D-09 XBig12= 3.96D-02 3.15D-02.
     11 vectors produced by pass  6 Test12= 8.44D-13 8.33D-09 XBig12= 7.58D-03 1.55D-02.
     11 vectors produced by pass  7 Test12= 8.44D-13 8.33D-09 XBig12= 1.06D-03 6.06D-03.
     11 vectors produced by pass  8 Test12= 8.44D-13 8.33D-09 XBig12= 9.01D-05 2.32D-03.
     11 vectors produced by pass  9 Test12= 8.44D-13 8.33D-09 XBig12= 6.64D-06 5.44D-04.
     11 vectors produced by pass 10 Test12= 8.44D-13 8.33D-09 XBig12= 4.43D-07 1.05D-04.
     11 vectors produced by pass 11 Test12= 8.44D-13 8.33D-09 XBig12= 2.70D-08 2.45D-05.
     11 vectors produced by pass 12 Test12= 8.44D-13 8.33D-09 XBig12= 1.31D-09 4.53D-06.
     11 vectors produced by pass 13 Test12= 8.44D-13 8.33D-09 XBig12= 6.71D-11 1.30D-06.
      8 vectors produced by pass 14 Test12= 8.44D-13 8.33D-09 XBig12= 3.89D-12 2.18D-07.
      4 vectors produced by pass 15 Test12= 8.44D-13 8.33D-09 XBig12= 3.12D-13 6.52D-08.
      2 vectors produced by pass 16 Test12= 8.44D-13 8.33D-09 XBig12= 1.50D-13 2.71D-08.
      2 vectors produced by pass 17 Test12= 8.44D-13 8.33D-09 XBig12= 1.08D-13 2.25D-08.
      1 vectors produced by pass 18 Test12= 8.44D-13 8.33D-09 XBig12= 5.80D-14 1.14D-08.
      1 vectors produced by pass 19 Test12= 8.44D-13 8.33D-09 XBig12= 4.89D-14 9.75D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 9.95D-14
 Solved reduced A of dimension   172 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.085645:
                1             2             3 
      1  0.154996D+03
      2 -0.136573D+02  0.392674D+03
      3  0.000000D+00  0.000000D+00  0.405557D+03
 Isotropic polarizability for W=    0.085645      317.74 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.085645:
                 1             2             3 
      1   0.000000D+00  0.000000D+00 -0.245814D+03
      2   0.000000D+00  0.000000D+00  0.282148D+03
      3   0.000000D+00  0.000000D+00 -0.363330D+02
      4   0.000000D+00  0.000000D+00 -0.675496D+02
      5  -0.696797D+02 -0.627452D+02  0.000000D+00
      6  -0.992186D+02  0.803357D+03  0.000000D+00
 Dipole-magnetic dipole polarizability for W=    0.085645:
                 1             2             3 
      1   0.492854D+02 -0.309555D+03  0.000000D+00
      2   0.403649D+02 -0.248069D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00 -0.922381D+02
 DQ contribution to OR G for W=    0.085645:
                 1             2             3 
      1   0.480447D+01  0.521209D+03  0.000000D+00
      2  -0.176135D+03  0.316690D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00 -0.364735D+02
 Optical Rotation G' tensor for W=    0.085645:
                 1             2             3 
      1  -0.573214D+02  0.110432D+03  0.000000D+00
      2   0.110432D+03 -0.135591D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.312086D+01
 OR G Eigenvalues:  -148.0189     3.1209    77.1383  Iso=    22.5866
 Eigenvectors:
   (1)   0.772775  -0.634680  -0.000000
   (2)   0.000000   0.000000   1.000000
   (3)   0.634680   0.772775  -0.000000
 w=    0.085645 a.u., Optical Rotation Beta=     22.5866 au.
 Molar Mass =    325.0550 grams/mole, [Alpha] ( 5320.0 A) =     3295.47 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=  232221 ScalPx= 4.92D+02
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=  232221 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 9.57D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.41D-13 2.78D-09 XBig12= 1.00D+00 4.68D-01.
     30 vectors produced by pass  1 Test12= 1.41D-13 2.78D-09 XBig12= 3.19D-01 2.69D-01.
     30 vectors produced by pass  2 Test12= 1.41D-13 2.78D-09 XBig12= 2.51D-02 6.10D-02.
     30 vectors produced by pass  3 Test12= 1.41D-13 2.78D-09 XBig12= 1.84D-03 8.69D-03.
     30 vectors produced by pass  4 Test12= 1.41D-13 2.78D-09 XBig12= 8.64D-05 2.29D-03.
     30 vectors produced by pass  5 Test12= 1.41D-13 2.78D-09 XBig12= 3.37D-06 3.47D-04.
     30 vectors produced by pass  6 Test12= 1.41D-13 2.78D-09 XBig12= 8.37D-08 4.23D-05.
     30 vectors produced by pass  7 Test12= 1.41D-13 2.78D-09 XBig12= 1.64D-09 6.42D-06.
     30 vectors produced by pass  8 Test12= 1.41D-13 2.78D-09 XBig12= 3.09D-11 5.95D-07.
     30 vectors produced by pass  9 Test12= 1.41D-13 2.78D-09 XBig12= 6.93D-13 1.01D-07.
     18 vectors produced by pass 10 Test12= 1.41D-13 2.78D-09 XBig12= 5.74D-14 2.22D-08.
     14 vectors produced by pass 11 Test12= 1.41D-13 2.78D-09 XBig12= 2.65D-14 1.34D-08.
      9 vectors produced by pass 12 Test12= 1.41D-13 2.78D-09 XBig12= 3.32D-14 1.35D-08.
      8 vectors produced by pass 13 Test12= 1.41D-13 2.78D-09 XBig12= 4.64D-14 1.45D-08.
      5 vectors produced by pass 14 Test12= 1.41D-13 2.78D-09 XBig12= 2.15D-14 8.23D-09.
      5 vectors produced by pass 15 Test12= 1.41D-13 2.78D-09 XBig12= 7.38D-14 1.65D-08.
      5 vectors produced by pass 16 Test12= 1.41D-13 2.78D-09 XBig12= 3.20D-14 1.46D-08.
      4 vectors produced by pass 17 Test12= 1.41D-13 2.78D-09 XBig12= 2.68D-14 1.36D-08.
      4 vectors produced by pass 18 Test12= 1.41D-13 2.78D-09 XBig12= 7.15D-14 1.75D-08.
      4 vectors produced by pass 19 Test12= 1.41D-13 2.78D-09 XBig12= 4.76D-14 1.36D-08.
      4 vectors produced by pass 20 Test12= 1.41D-13 2.78D-09 XBig12= 1.30D-14 7.00D-09.
      4 vectors produced by pass 21 Test12= 1.41D-13 2.78D-09 XBig12= 2.56D-14 1.19D-08.
      4 vectors produced by pass 22 Test12= 1.41D-13 2.78D-09 XBig12= 4.93D-14 1.60D-08.
      4 vectors produced by pass 23 Test12= 1.41D-13 2.78D-09 XBig12= 1.44D-14 7.99D-09.
      4 vectors produced by pass 24 Test12= 1.41D-13 2.78D-09 XBig12= 2.52D-14 9.24D-09.
      4 vectors produced by pass 25 Test12= 1.41D-13 2.78D-09 XBig12= 2.78D-14 1.05D-08.
      4 vectors produced by pass 26 Test12= 1.41D-13 2.78D-09 XBig12= 5.69D-14 1.43D-08.
      4 vectors produced by pass 27 Test12= 1.41D-13 2.78D-09 XBig12= 5.76D-14 1.60D-08.
      4 vectors produced by pass 28 Test12= 1.41D-13 2.78D-09 XBig12= 4.78D-14 1.45D-08.
      3 vectors produced by pass 29 Test12= 1.41D-13 2.78D-09 XBig12= 2.27D-14 1.11D-08.
      1 vectors produced by pass 30 Test12= 1.41D-13 2.78D-09 XBig12= 9.58D-15 6.28D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.55D-15
 Solved reduced A of dimension   416 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=  232221 ScalPx= 2.45D+04
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=  232221 ScalPx= 2.45D+04
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=  232221 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 2.01D+04
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.154996D+03 -0.136573D+02  0.000000D+00
      2  -0.136573D+02  0.392674D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.405557D+03
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.492854D+02 -0.309555D+03  0.000000D+00
      2   0.403649D+02 -0.248069D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00 -0.922381D+02
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1   0.000000D+00  0.000000D+00 -0.245814D+03
      2   0.000000D+00  0.000000D+00  0.282148D+03
      3   0.000000D+00  0.000000D+00 -0.363330D+02
      4   0.000000D+00  0.000000D+00 -0.675496D+02
      5  -0.696797D+02 -0.627452D+02  0.000000D+00
      6  -0.992186D+02  0.803357D+03  0.000000D+00
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=   117 ND12= 1 LenFil=    4215:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.000000D+00  0.000000D+00 -0.339067D+01  0.000000D+00  0.000000D+00
      2   0.000000D+00  0.166968D-05 -0.777603D+01  0.000000D+00  0.294509D-05
      3  -0.339067D+01 -0.777603D+01  0.129409D-05 -0.281054D+00 -0.349965D+01
                 6             7             8             9            10 
      1  -0.281054D+00  0.129643D+01  0.237975D+01  0.000000D+00  0.973022D-01
      2  -0.349965D+01  0.237975D+01 -0.179396D+02  0.000000D+00 -0.352694D+01
      3   0.000000D+00  0.000000D+00  0.000000D+00 -0.120534D+02  0.424470D+00
                11            12            13            14            15 
      1  -0.352694D+01  0.424470D+00  0.685368D+00  0.103660D+01  0.125423D+01
      2   0.160108D+02  0.941988D+00  0.103660D+01 -0.631751D+01  0.862156D+01
      3   0.941988D+00  0.127333D+02  0.125423D+01  0.862156D+01 -0.442976D+02
                16            17            18            19            20 
      1  -0.471431D+00  0.468661D+01 -0.175727D+01  0.331555D+00  0.199911D+01
      2   0.468661D+01 -0.796735D+02  0.250776D+01  0.199911D+01 -0.232826D+02
      3  -0.175727D+01  0.250776D+01  0.390801D+02 -0.161745D+01 -0.171246D+00
                21            22            23            24            25 
      1  -0.161745D+01 -0.211671D+01  0.114690D+02  0.914601D+01 -0.197576D+01
      2  -0.171246D+00  0.114690D+02 -0.135794D+03 -0.933951D+02  0.293261D+01
      3  -0.234854D+02  0.914601D+01 -0.933951D+02 -0.120957D+03  0.427160D+01
                26            27            28            29            30 
      1   0.293261D+01  0.427160D+01 -0.331556D+00 -0.199911D+01 -0.161745D+01
      2  -0.185996D+02 -0.338093D+01 -0.199911D+01  0.232826D+02 -0.171245D+00
      3  -0.338093D+01 -0.392990D+02 -0.161745D+01 -0.171245D+00  0.234854D+02
                31            32            33            34            35 
      1   0.211671D+01 -0.114690D+02  0.914601D+01 -0.197576D+01  0.293261D+01
      2  -0.114690D+02  0.135794D+03 -0.933951D+02  0.293261D+01 -0.185996D+02
      3   0.914601D+01 -0.933951D+02  0.120957D+03 -0.427160D+01  0.338093D+01
                36            37            38            39            40 
      1  -0.427160D+01 -0.973021D-01  0.352694D+01  0.424470D+00 -0.685368D+00
      2   0.338093D+01  0.352694D+01 -0.160108D+02  0.941988D+00 -0.103660D+01
      3  -0.392990D+02  0.424470D+00  0.941988D+00 -0.127333D+02  0.125423D+01
                41            42            43            44            45 
      1  -0.103660D+01  0.125423D+01 -0.471431D+00  0.468661D+01  0.175727D+01
      2   0.631751D+01  0.862156D+01  0.468661D+01 -0.796735D+02 -0.250776D+01
      3   0.862156D+01  0.442976D+02  0.175727D+01 -0.250776D+01  0.390801D+02
                46            47            48            49            50 
      1  -0.118901D+01  0.399008D+01  0.850116D+01 -0.375324D+01 -0.222744D+01
      2   0.399008D+01 -0.968324D+01  0.196614D+01 -0.222744D+01  0.475656D+02
      3   0.850116D+01  0.196614D+01 -0.394712D+00  0.316062D+01 -0.934854D+01
                51            52            53            54            55 
      1   0.316062D+01  0.189497D+01 -0.441897D+01  0.178421D+01  0.191599D+00
      2  -0.934854D+01 -0.441897D+01  0.815658D+02 -0.942728D+01 -0.124169D+01
      3  -0.466060D+02  0.178421D+01 -0.942728D+01 -0.432946D+01 -0.101581D+01
                56            57            58            59            60 
      1  -0.124169D+01 -0.101581D+01 -0.127957D+00 -0.220261D+00  0.254707D+00
      2   0.381931D+00  0.107170D+00 -0.220261D+00  0.145308D+01  0.186250D+00
      3   0.107170D+00  0.157437D+01  0.254707D+00  0.186250D+00 -0.203719D+01
                61            62            63            64            65 
      1   0.717300D+00 -0.150148D+00 -0.512875D+00 -0.155472D+01  0.554175D+01
      2  -0.150148D+00  0.216805D+01  0.355140D+00  0.554175D+01  0.534888D-01
      3  -0.512875D+00  0.355140D+00  0.765357D+01  0.727927D+01  0.259565D-01
                66            67            68            69            70 
      1   0.727927D+01  0.127099D+01  0.163558D+01 -0.350115D+01  0.374820D+01
      2   0.259565D-01  0.163558D+01 -0.429064D+02  0.290161D+02 -0.864871D+00
      3  -0.237326D+01 -0.350115D+01  0.290161D+02  0.396036D+02  0.192992D+01
                71            72            73            74            75 
      1  -0.864871D+00  0.192992D+01  0.495787D-01 -0.234880D+00 -0.824795D+00
      2   0.322153D+02 -0.733859D+01 -0.234880D+00 -0.528291D+00 -0.124490D+01
      3  -0.733859D+01 -0.184660D+02 -0.824795D+00 -0.124490D+01 -0.668667D+00
                76            77            78            79            80 
      1   0.391897D+00 -0.448216D+00 -0.523247D+00  0.794092D+00 -0.753987D+00
      2  -0.448216D+00  0.427600D+01  0.512029D+01 -0.753987D+00  0.711914D+01
      3  -0.523247D+00  0.512029D+01  0.491020D+01 -0.101927D+01  0.794009D+01
                81            82            83            84            85 
      1  -0.101927D+01 -0.119267D+01  0.996858D+01  0.211073D+01  0.387190D+01
      2   0.794009D+01  0.996858D+01  0.268230D+00 -0.193475D+01 -0.161832D+01
      3   0.125832D+02  0.211073D+01 -0.193475D+01 -0.126774D+01 -0.248837D+01
                86            87            88            89            90 
      1  -0.161832D+01 -0.248837D+01 -0.228568D+01 -0.791395D+00 -0.393836D+01
      2   0.239665D+02  0.261307D+02 -0.791395D+00 -0.622392D+01  0.410496D+02
      3   0.261307D+02  0.310152D+02 -0.393836D+01  0.410496D+02  0.286160D+02
                91            92            93            94            95 
      1   0.110994D+00 -0.877736D+00 -0.328047D+00  0.754517D+00 -0.760016D+00
      2  -0.877736D+00 -0.136823D+01 -0.768978D+00 -0.760016D+00  0.170435D+02
      3  -0.328047D+00 -0.768978D+00 -0.132085D+01  0.103686D+00  0.111137D+00
                96            97            98            99           100 
      1   0.103686D+00 -0.168160D+00  0.390635D-01 -0.167804D+00  0.715210D+00
      2   0.111137D+00  0.390635D-01 -0.439545D+01  0.191287D+01  0.221766D+00
      3  -0.206325D+01 -0.167804D+00  0.191287D+01  0.704289D+00 -0.298135D+01
               101           102           103           104           105 
      1   0.221766D+00 -0.298135D+01 -0.161450D+01  0.248798D+01  0.200635D+01
      2   0.276503D+01  0.487340D+01  0.248798D+01 -0.225092D+02 -0.383751D+02
      3   0.487340D+01 -0.489845D+00  0.200635D+01 -0.383751D+02  0.114012D+02
               106           107           108           109           110 
      1  -0.158875D+01  0.445897D+01  0.263000D+01  0.165856D+00  0.286118D+01
      2   0.445897D+01 -0.570697D+02 -0.345693D+02  0.286118D+01  0.661646D+00
      3   0.263000D+01 -0.345693D+02 -0.494371D+02 -0.273312D+01  0.458984D+00
               111           112           113           114           115 
      1  -0.273312D+01  0.263471D+01 -0.100938D+02 -0.702943D+01 -0.449969D+00
      2   0.458984D+00 -0.100938D+02  0.128821D+03  0.802844D+02 -0.286993D+01
      3   0.500489D+01 -0.702943D+01  0.802844D+02  0.113343D+03 -0.801658D+00
               116           117           118           119           120 
      1  -0.286993D+01 -0.801658D+00  0.109233D+00  0.425363D-01 -0.222427D+00
      2   0.466357D+02  0.273973D+02  0.425363D-01  0.311190D+01 -0.460592D+00
      3   0.273973D+02  0.238157D+02 -0.222427D+00 -0.460592D+00  0.362093D+01
               121           122           123           124           125 
      1   0.449248D+00  0.680367D+00 -0.547913D-01 -0.269529D+00 -0.598102D+00
      2   0.680367D+00  0.299245D+01 -0.563737D+01 -0.598102D+00 -0.441982D+00
      3  -0.547913D-01 -0.563737D+01  0.194966D+01 -0.264221D+00  0.716931D+01
               126           127           128           129           130 
      1  -0.264221D+00 -0.772155D+01  0.299630D+01  0.462692D+01  0.152442D+01
      2   0.716931D+01  0.299630D+01  0.100187D+02 -0.699637D+01 -0.801706D+00
      3   0.116341D+01  0.462692D+01 -0.699637D+01 -0.102140D+02 -0.227158D+01
               131           132           133           134           135 
      1  -0.801706D+00 -0.227158D+01  0.115070D+01 -0.344853D+01 -0.480455D+01
      2  -0.138533D+01  0.562357D+01 -0.344853D+01  0.114005D+02  0.109280D+02
      3   0.562357D+01  0.728317D+01 -0.480455D+01  0.109280D+02  0.290502D+02
               136           137           138           139           140 
      1   0.732691D+01 -0.209583D+01 -0.625564D+01 -0.757233D+00  0.117236D+01
      2  -0.209583D+01  0.557702D+00  0.594455D+01  0.117236D+01 -0.308284D+01
      3  -0.625564D+01  0.594455D+01  0.141765D+02  0.328641D+00 -0.742169D+00
               141           142           143           144           145 
      1   0.328641D+00 -0.525643D+00  0.823568D+00  0.160797D+01  0.603463D+01
      2  -0.742169D+00  0.823568D+00 -0.744303D+01 -0.236296D+01 -0.194240D+01
      3  -0.436872D+00  0.160797D+01 -0.236296D+01 -0.995236D+01  0.163887D+00
               146           147           148           149           150 
      1  -0.194240D+01  0.163887D+00 -0.132830D+01 -0.238332D+01  0.147436D-01
      2  -0.588804D+01  0.186903D+01 -0.238332D+01  0.188416D+01  0.374469D+00
      3   0.186903D+01 -0.238956D+01  0.147436D-01  0.374469D+00  0.922770D+01
               151           152           153           154           155 
      1  -0.124007D+00  0.190239D+00 -0.491636D+00  0.600330D+00  0.168943D+01
      2   0.190239D+00  0.237096D+01  0.244466D+01  0.168943D+01  0.217627D+01
      3  -0.491636D+00  0.244466D+01 -0.526346D+01 -0.630420D+00 -0.101357D+01
               156           157           158           159           160 
      1  -0.630420D+00  0.126566D+01  0.163157D+01 -0.370702D+00 -0.128475D+00
      2  -0.101357D+01  0.163157D+01  0.671747D+01 -0.262258D+01 -0.202144D+00
      3   0.225949D+01 -0.370702D+00 -0.262258D+01  0.261023D+01  0.699613D+00
               161           162           163           164           165 
      1  -0.202144D+00  0.699613D+00 -0.646234D+01  0.175690D+01 -0.165119D+01
      2  -0.504889D+00  0.126408D+01  0.175690D+01 -0.132155D+01  0.688228D+00
      3   0.126408D+01 -0.231473D+00 -0.165119D+01  0.688228D+00 -0.365554D+01
               166           167           168           169           170 
      1   0.813380D+00 -0.901559D+00  0.433305D+00 -0.773901D-01  0.346928D-01
      2  -0.901559D+00  0.183691D+01 -0.596417D+00  0.346928D-01 -0.687573D+00
      3   0.433305D+00 -0.596417D+00 -0.791256D+00 -0.930412D+00  0.194959D+00
               171           172           173           174           175 
      1  -0.930412D+00 -0.711078D+01 -0.588272D+00  0.203000D+01  0.347507D-02
      2   0.194959D+00 -0.588272D+00  0.203339D+01 -0.119497D+01  0.141034D+01
      3   0.511434D+00  0.203000D+01 -0.119497D+01  0.492124D+01 -0.709373D+00
               176           177           178           179           180 
      1   0.141034D+01 -0.709373D+00  0.821148D+00 -0.444078D+00  0.222539D+01
      2  -0.416803D+00  0.121086D+01 -0.444078D+00  0.252147D+01 -0.572788D+01
      3   0.121086D+01 -0.966856D+01  0.222539D+01 -0.572788D+01  0.427852D+01
               181           182           183           184           185 
      1   0.780952D+01  0.945336D+00 -0.322379D+01 -0.143750D+00  0.740289D+00
      2   0.945336D+00  0.145696D+01 -0.295082D+00  0.740289D+00 -0.140047D+00
      3  -0.322379D+01 -0.295082D+00  0.372372D+01 -0.215618D-01 -0.639144D+00
               186           187           188           189           190 
      1  -0.215618D-01 -0.717996D+00 -0.684786D-01  0.120032D+01 -0.219874D+00
      2  -0.639144D+00 -0.684786D-01 -0.422450D-01  0.896495D+00  0.798032D+00
      3   0.664488D+00  0.120032D+01  0.896495D+00 -0.117161D+01 -0.195706D+01
               191           192           193           194           195 
      1   0.798032D+00 -0.195706D+01  0.611636D+00 -0.656500D+00  0.408442D+00
      2  -0.142746D+01  0.109301D+01 -0.656500D+00  0.295349D+01 -0.357310D+01
      3   0.109301D+01 -0.461319D+01  0.408442D+00 -0.357310D+01  0.678798D+01
               196           197           198           199           200 
      1  -0.991838D+00  0.255007D+00 -0.130567D+01  0.711078D+01  0.588272D+00
      2   0.255007D+00 -0.194517D+01  0.427800D+01  0.588272D+00 -0.203339D+01
      3  -0.130567D+01  0.427800D+01 -0.132793D+02  0.203000D+01 -0.119497D+01
               201           202           203           204           205 
      1   0.203000D+01 -0.347511D-02 -0.141034D+01 -0.709373D+00  0.821148D+00
      2  -0.119497D+01 -0.141034D+01  0.416803D+00  0.121086D+01 -0.444078D+00
      3  -0.492124D+01 -0.709373D+00  0.121086D+01  0.966856D+01 -0.222539D+01
               206           207           208           209           210 
      1  -0.444078D+00 -0.222539D+01  0.219874D+00 -0.798032D+00 -0.195706D+01
      2   0.252147D+01  0.572788D+01 -0.798032D+00  0.142746D+01  0.109301D+01
      3   0.572788D+01  0.427852D+01 -0.195706D+01  0.109301D+01  0.461319D+01
               211           212           213           214           215 
      1  -0.611636D+00  0.656500D+00  0.408442D+00 -0.991838D+00  0.255007D+00
      2   0.656500D+00 -0.295349D+01 -0.357310D+01  0.255007D+00 -0.194517D+01
      3   0.408442D+00 -0.357310D+01 -0.678798D+01  0.130567D+01 -0.427800D+01
               216           217           218           219           220 
      1   0.130567D+01 -0.780952D+01 -0.945336D+00 -0.322379D+01  0.143750D+00
      2  -0.427800D+01 -0.945336D+00 -0.145696D+01 -0.295083D+00 -0.740289D+00
      3  -0.132793D+02 -0.322379D+01 -0.295083D+00 -0.372372D+01 -0.215618D-01
               221           222           223           224           225 
      1  -0.740289D+00 -0.215618D-01 -0.717996D+00 -0.684787D-01 -0.120032D+01
      2   0.140047D+00 -0.639144D+00 -0.684787D-01 -0.422450D-01 -0.896495D+00
      3  -0.639144D+00 -0.664488D+00 -0.120032D+01 -0.896495D+00 -0.117161D+01
               226           227           228           229           230 
      1  -0.603463D+01  0.194240D+01  0.163887D+00  0.132830D+01  0.238332D+01
      2   0.194240D+01  0.588804D+01  0.186903D+01  0.238332D+01 -0.188416D+01
      3   0.163887D+00  0.186903D+01  0.238956D+01  0.147438D-01  0.374469D+00
               231           232           233           234           235 
      1   0.147438D-01 -0.124007D+00  0.190239D+00  0.491637D+00  0.646234D+01
      2   0.374469D+00  0.190239D+00  0.237096D+01 -0.244466D+01 -0.175690D+01
      3  -0.922770D+01  0.491637D+00 -0.244466D+01 -0.526346D+01 -0.165119D+01
               236           237           238           239           240 
      1  -0.175690D+01 -0.165119D+01 -0.813380D+00  0.901559D+00  0.433305D+00
      2   0.132155D+01  0.688228D+00  0.901559D+00 -0.183691D+01 -0.596417D+00
      3   0.688228D+00  0.365554D+01  0.433305D+00 -0.596417D+00  0.791256D+00
               241           242           243           244           245 
      1  -0.773902D-01  0.346928D-01  0.930412D+00 -0.600330D+00 -0.168943D+01
      2   0.346928D-01 -0.687573D+00 -0.194959D+00 -0.168943D+01 -0.217627D+01
      3   0.930412D+00 -0.194959D+00  0.511434D+00 -0.630420D+00 -0.101357D+01
               246           247           248           249           250 
      1  -0.630420D+00 -0.126566D+01 -0.163157D+01 -0.370702D+00 -0.128475D+00
      2  -0.101357D+01 -0.163157D+01 -0.671747D+01 -0.262258D+01 -0.202144D+00
      3  -0.225949D+01 -0.370702D+00 -0.262258D+01 -0.261023D+01 -0.699613D+00
               251           252           253           254           255 
      1  -0.202144D+00 -0.699613D+00  0.772155D+01 -0.299630D+01  0.462692D+01
      2  -0.504889D+00 -0.126408D+01 -0.299630D+01 -0.100187D+02 -0.699637D+01
      3  -0.126408D+01 -0.231473D+00  0.462692D+01 -0.699637D+01  0.102140D+02
               256           257           258           259           260 
      1  -0.152442D+01  0.801706D+00 -0.227158D+01  0.115070D+01 -0.344853D+01
      2   0.801706D+00  0.138533D+01  0.562357D+01 -0.344853D+01  0.114004D+02
      3  -0.227158D+01  0.562357D+01 -0.728317D+01  0.480455D+01 -0.109280D+02
               261           262           263           264           265 
      1   0.480455D+01 -0.732691D+01  0.209583D+01 -0.625564D+01  0.757233D+00
      2  -0.109280D+02  0.209583D+01 -0.557702D+00  0.594455D+01 -0.117236D+01
      3   0.290502D+02 -0.625564D+01  0.594455D+01 -0.141765D+02  0.328641D+00
               266           267           268           269           270 
      1  -0.117236D+01  0.328641D+00 -0.525643D+00  0.823568D+00 -0.160797D+01
      2   0.308284D+01 -0.742169D+00  0.823568D+00 -0.744303D+01  0.236296D+01
      3  -0.742169D+00  0.436872D+00 -0.160797D+01  0.236296D+01 -0.995236D+01
               271           272           273           274           275 
      1  -0.165856D+00 -0.286118D+01 -0.273312D+01 -0.263471D+01  0.100938D+02
      2  -0.286118D+01 -0.661647D+00  0.458984D+00  0.100938D+02 -0.128821D+03
      3  -0.273312D+01  0.458984D+00 -0.500489D+01 -0.702943D+01  0.802844D+02
               276           277           278           279           280 
      1  -0.702943D+01 -0.449969D+00 -0.286993D+01  0.801659D+00 -0.109233D+00
      2   0.802844D+02 -0.286993D+01  0.466357D+02 -0.273973D+02 -0.425362D-01
      3  -0.113343D+03  0.801659D+00 -0.273973D+02  0.238157D+02 -0.222427D+00
               281           282           283           284           285 
      1  -0.425362D-01 -0.222427D+00 -0.449248D+00 -0.680367D+00 -0.547913D-01
      2  -0.311190D+01 -0.460592D+00 -0.680367D+00 -0.299245D+01 -0.563737D+01
      3  -0.460592D+00 -0.362093D+01 -0.547913D-01 -0.563737D+01 -0.194966D+01
               286           287           288           289           290 
      1  -0.269529D+00 -0.598102D+00  0.264221D+00 -0.715209D+00 -0.221766D+00
      2  -0.598102D+00 -0.441982D+00 -0.716931D+01 -0.221766D+00 -0.276503D+01
      3   0.264221D+00 -0.716931D+01  0.116341D+01 -0.298135D+01  0.487340D+01
               291           292           293           294           295 
      1  -0.298135D+01  0.161450D+01 -0.248798D+01  0.200635D+01 -0.158875D+01
      2   0.487340D+01 -0.248798D+01  0.225092D+02 -0.383751D+02  0.445897D+01
      3   0.489844D+00  0.200635D+01 -0.383751D+02 -0.114012D+02 -0.263000D+01
               296           297           298           299           300 
      1   0.445897D+01 -0.263000D+01  0.119267D+01 -0.996858D+01  0.211073D+01
      2  -0.570697D+02  0.345693D+02 -0.996858D+01 -0.268230D+00 -0.193475D+01
      3   0.345693D+02 -0.494371D+02  0.211073D+01 -0.193475D+01  0.126775D+01
               301           302           303           304           305 
      1  -0.387190D+01  0.161832D+01 -0.248837D+01 -0.228568D+01 -0.791395D+00
      2   0.161832D+01 -0.239665D+02  0.261307D+02 -0.791395D+00 -0.622392D+01
      3  -0.248837D+01  0.261307D+02 -0.310152D+02  0.393836D+01 -0.410496D+02
               306           307           308           309           310 
      1   0.393836D+01 -0.110994D+00  0.877736D+00 -0.328047D+00 -0.754517D+00
      2  -0.410496D+02  0.877736D+00  0.136823D+01 -0.768978D+00  0.760016D+00
      3   0.286160D+02 -0.328047D+00 -0.768978D+00  0.132085D+01  0.103686D+00
               311           312           313           314           315 
      1   0.760016D+00  0.103686D+00 -0.168160D+00  0.390635D-01  0.167804D+00
      2  -0.170435D+02  0.111137D+00  0.390635D-01 -0.439545D+01 -0.191287D+01
      3   0.111137D+00  0.206325D+01  0.167804D+00 -0.191287D+01  0.704289D+00
               316           317           318           319           320 
      1   0.155472D+01 -0.554175D+01  0.727927D+01 -0.127099D+01 -0.163558D+01
      2  -0.554175D+01 -0.534883D-01  0.259563D-01 -0.163558D+01  0.429064D+02
      3   0.727927D+01  0.259563D-01  0.237326D+01 -0.350115D+01  0.290161D+02
               321           322           323           324           325 
      1  -0.350115D+01  0.374820D+01 -0.864871D+00 -0.192992D+01 -0.495787D-01
      2   0.290161D+02 -0.864871D+00  0.322153D+02  0.733859D+01  0.234880D+00
      3  -0.396036D+02 -0.192992D+01  0.733859D+01 -0.184660D+02 -0.824795D+00
               326           327           328           329           330 
      1   0.234880D+00 -0.824795D+00 -0.391897D+00  0.448216D+00 -0.523247D+00
      2   0.528291D+00 -0.124490D+01  0.448216D+00 -0.427600D+01  0.512029D+01
      3  -0.124490D+01  0.668667D+00 -0.523247D+00  0.512029D+01 -0.491020D+01
               331           332           333           334           335 
      1   0.794092D+00 -0.753987D+00  0.101927D+01  0.118901D+01 -0.399008D+01
      2  -0.753987D+00  0.711914D+01 -0.794009D+01 -0.399008D+01  0.968324D+01
      3   0.101927D+01 -0.794009D+01  0.125832D+02  0.850116D+01  0.196614D+01
               336           337           338           339           340 
      1   0.850116D+01  0.375324D+01  0.222744D+01  0.316062D+01  0.189497D+01
      2   0.196614D+01  0.222744D+01 -0.475656D+02 -0.934854D+01 -0.441897D+01
      3   0.394712D+00  0.316062D+01 -0.934854D+01  0.466060D+02 -0.178421D+01
               341           342           343           344           345 
      1  -0.441897D+01 -0.178421D+01 -0.191599D+00  0.124169D+01 -0.101581D+01
      2   0.815658D+02  0.942728D+01  0.124169D+01 -0.381931D+00  0.107170D+00
      3   0.942728D+01 -0.432946D+01 -0.101581D+01  0.107170D+00 -0.157437D+01
               346           347           348           349           350 
      1   0.127957D+00  0.220261D+00  0.254707D+00  0.717300D+00 -0.150148D+00
      2   0.220261D+00 -0.145308D+01  0.186250D+00 -0.150148D+00  0.216805D+01
      3   0.254707D+00  0.186250D+00  0.203719D+01  0.512875D+00 -0.355140D+00
               351 
      1   0.512875D+00
      2  -0.355140D+00
      3   0.765357D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.177972D-03  0.261486D-03  0.212243D+01  0.161996D-02  0.264963D-02
      2   0.116092D-03  0.442088D-03  0.317226D+02 -0.337772D-03 -0.451052D-04
      3  -0.347496D+00  0.226032D+03 -0.705248D-04  0.205574D+02  0.113850D+02
                 6             7             8             9            10 
      1  -0.293324D+03 -0.196262D+02  0.380474D+03  0.125509D-02  0.275524D+02
      2   0.440669D+02 -0.981075D+01 -0.121686D+03  0.226554D-03  0.110287D+02
      3  -0.112560D-03  0.113653D-03  0.348893D-03 -0.363992D+03  0.967340D+01
                11            12            13            14            15 
      1  -0.143529D+02 -0.240829D+02 -0.397138D+01 -0.227630D+03  0.370138D+03
      2  -0.180358D+03 -0.141219D+02 -0.748644D+00 -0.104273D+03 -0.373028D+02
      3  -0.791057D+02 -0.442269D+03  0.548955D+01 -0.441599D+02 -0.954905D+02
                16            17            18            19            20 
      1   0.144608D+02 -0.116068D+03 -0.271613D+03 -0.341081D+02  0.256938D+02
      2  -0.356175D+01  0.306790D+01 -0.470461D+01 -0.194832D+02  0.264118D+03
      3  -0.474839D+01 -0.176091D+03 -0.396046D+03 -0.772274D+01  0.281027D+02
                21            22            23            24            25 
      1   0.456187D+02 -0.492522D+02  0.481633D+03  0.711045D+03 -0.234292D+02
      2  -0.261113D+02 -0.251571D+02 -0.560714D+02  0.367397D+02 -0.822511D+01
      3   0.618543D+03 -0.326037D+01  0.218981D+03 -0.589148D+02  0.248308D+01
                26            27            28            29            30 
      1   0.129419D+03  0.110235D+03  0.341081D+02 -0.256939D+02  0.456188D+02
      2   0.155871D+03 -0.260248D+01  0.194832D+02 -0.264118D+03 -0.261113D+02
      3  -0.170044D+02  0.481217D+03 -0.772275D+01  0.281027D+02 -0.618543D+03
                31            32            33            34            35 
      1   0.492522D+02 -0.481633D+03  0.711045D+03 -0.234293D+02  0.129419D+03
      2   0.251572D+02  0.560714D+02  0.367395D+02 -0.822506D+01  0.155871D+03
      3  -0.326042D+01  0.218981D+03  0.589148D+02 -0.248313D+01  0.170044D+02
                36            37            38            39            40 
      1  -0.110235D+03 -0.275525D+02  0.143529D+02 -0.240831D+02  0.397139D+01
      2   0.260220D+01 -0.110286D+02  0.180357D+03 -0.141219D+02  0.748646D+00
      3   0.481217D+03  0.967342D+01 -0.791057D+02  0.442269D+03  0.548951D+01
                41            42            43            44            45 
      1   0.227630D+03  0.370138D+03  0.144608D+02 -0.116068D+03  0.271613D+03
      2   0.104273D+03 -0.373029D+02 -0.356175D+01  0.306786D+01  0.470475D+01
      3  -0.441599D+02  0.954904D+02  0.474841D+01  0.176090D+03 -0.396046D+03
                46            47            48            49            50 
      1  -0.561724D+02  0.547310D+00  0.246298D+01 -0.191752D+02  0.555431D+02
      2  -0.599634D+01  0.805895D+02 -0.147038D+02  0.184238D+02 -0.491097D+02
      3  -0.747590D+01 -0.696675D+02  0.144958D+03 -0.162647D+02  0.102000D+03
                51            52            53            54            55 
      1   0.269084D+03 -0.114172D+02  0.969453D+02  0.613869D+02  0.107556D+02
      2   0.239805D+02  0.499792D+01 -0.383064D+02  0.311993D+02  0.165965D+01
      3   0.329741D+02  0.227334D+01  0.164853D+03  0.523998D+02  0.214942D+01
                56            57            58            59            60 
      1  -0.799505D+01 -0.580402D+01 -0.127703D+01 -0.108241D+02  0.232763D+02
      2  -0.210790D+02  0.857009D+00  0.213687D+01 -0.180461D+01  0.207509D+01
      3   0.222407D+01 -0.607879D+02  0.210688D+01  0.451625D+01 -0.283947D+01
                61            62            63            64            65 
      1   0.360977D+01  0.909850D+00 -0.341567D+02 -0.269889D+02  0.133416D+02
      2  -0.395727D+01 -0.258886D+01 -0.162379D+01  0.151374D+01  0.796468D+01
      3  -0.240338D+01  0.264728D+01 -0.461061D+01 -0.908798D+01 -0.102447D+02
                66            67            68            69            70 
      1   0.134257D+02  0.203913D+02 -0.186777D+03 -0.217582D+03 -0.967153D+01
      2  -0.370357D+01 -0.107731D+02  0.214569D+02 -0.461794D+02 -0.135809D+02
      3   0.100395D+03  0.107970D+02 -0.157260D+03 -0.407040D+02  0.204416D+02
                71            72            73            74            75 
      1   0.690759D+02  0.853478D+02  0.390745D+01  0.536181D+00 -0.217023D+01
      2  -0.306306D+02  0.186921D+02  0.289067D+00 -0.577770D+01  0.390775D+01
      3   0.771729D+02  0.192771D+02  0.142175D+01  0.135254D+02 -0.187099D+02
                76            77            78            79            80 
      1   0.618198D+00 -0.420324D+01 -0.573115D+01  0.259975D+01 -0.126390D+02
      2  -0.309813D+01 -0.173444D+01 -0.442417D+00 -0.499609D+01 -0.152822D+01
      3   0.312089D+01 -0.206897D+01 -0.126354D+02  0.106959D+01  0.206235D+01
                81            82            83            84            85 
      1  -0.321255D+02  0.659683D+01  0.341608D+01 -0.492092D+01  0.984388D+01
      2   0.127220D+00 -0.172066D+01 -0.142390D+02  0.301897D+02 -0.759549D+01
      3  -0.811854D+01  0.903616D+00  0.343150D+02 -0.253878D+02  0.180258D+02
                86            87            88            89            90 
      1  -0.850929D+02 -0.132520D+03  0.162770D+02 -0.199761D+03 -0.839051D+02
      2   0.178563D+01 -0.172732D+02  0.112849D+02  0.145470D+02 -0.494787D+02
      3  -0.599556D+02 -0.521457D+02 -0.892614D+01 -0.142469D+03  0.188741D+02
                91            92            93            94            95 
      1  -0.334082D+00  0.337419D+01  0.203866D+01 -0.218270D+01  0.306289D+02
      2  -0.596027D+00  0.118358D+02  0.187728D+01 -0.652660D+00 -0.251398D+00
      3  -0.100244D+01  0.283477D+01  0.346711D+02  0.624197D+01  0.255463D+01
                96            97            98            99           100 
      1   0.103746D+02  0.715614D+00 -0.124466D+02  0.131273D+00  0.780216D+01
      2  -0.657216D+00 -0.821501D+00 -0.161213D+00 -0.938106D+00 -0.531298D+01
      3   0.244043D+01 -0.191647D+01 -0.335780D+01  0.513628D+00 -0.465814D+01
               101           102           103           104           105 
      1  -0.141588D+02 -0.679721D+00  0.594992D+00  0.150189D+03 -0.212551D+03
      2   0.842056D+02  0.333194D+02  0.123465D+01  0.166640D+02  0.389553D+02
      3   0.240365D+02  0.189266D+03 -0.154507D+02  0.782592D+02 -0.131046D+03
               106           107           108           109           110 
      1  -0.800279D+01  0.619583D+02  0.266181D+03  0.123550D+02  0.346011D+01
      2  -0.130454D+02 -0.260448D+02  0.227820D+02 -0.379752D+00 -0.217279D+02
      3   0.978472D+01  0.767454D+02  0.652125D+02  0.554886D+01 -0.229163D+02
               111           112           113           114           115 
      1  -0.194962D+02  0.455880D+02 -0.441495D+03 -0.707968D+03 -0.403619D+01
      2   0.626171D+02  0.169628D+02 -0.232633D+02 -0.203370D+02  0.117594D+02
      3  -0.166076D+03  0.975672D+00 -0.153483D+03 -0.207471D+03 -0.128689D+02
               116           117           118           119           120 
      1  -0.684916D+02 -0.483651D+02  0.581577D+01 -0.324263D+01  0.489104D+01
      2   0.248889D+02 -0.374772D+02  0.533349D+01 -0.800266D+02 -0.116910D+02
      3  -0.103330D+03  0.809047D+01  0.700280D+01 -0.434166D+02 -0.193786D+03
               121           122           123           124           125 
      1  -0.998430D+00  0.125645D+02 -0.257818D+01  0.254429D+01 -0.231106D+02
      2   0.211767D+01 -0.758778D+01  0.285647D+00 -0.162163D+00 -0.809301D+01
      3   0.478354D+01 -0.165062D+01 -0.284481D+02 -0.407309D+00 -0.582138D+01
               126           127           128           129           130 
      1  -0.207155D+02 -0.285006D+02  0.385408D+02  0.553595D+02  0.117415D+02
      2  -0.161721D+01 -0.147546D+02 -0.260501D+02  0.172189D+02  0.480859D+01
      3  -0.332356D+02  0.352521D-01 -0.912437D+02 -0.427767D+02  0.138512D+01
               131           132           133           134           135 
      1  -0.705548D+02 -0.529336D+02  0.270703D+02 -0.469456D+02 -0.135923D+03
      2  -0.437367D+02 -0.258308D+01  0.385952D+01 -0.288884D+02  0.196283D+02
      3   0.211387D+02 -0.170381D+03 -0.239179D-01  0.906470D+00 -0.301566D+02
               136           137           138           139           140 
      1   0.212971D+02 -0.128522D+02 -0.603259D+02 -0.516034D+01  0.179440D+02
      2   0.149343D+02  0.134187D+01  0.208297D+01 -0.148605D+01  0.613482D+01
      3   0.727308D+01  0.493054D+01 -0.327845D+01  0.198193D+00  0.462753D+01
               141           142           143           144           145 
      1  -0.380276D+01 -0.500057D+01  0.102102D+02  0.354834D+02  0.897516D+01
      2  -0.967545D+00 -0.347769D+01  0.113158D+02  0.685633D+00  0.212704D+02
      3   0.216221D+02 -0.146700D+01  0.900332D+01  0.254853D+02  0.927712D+01
               146           147           148           149           150 
      1   0.822850D+01 -0.116126D+02  0.131071D+02  0.838948D+01 -0.210563D+02
      2  -0.177646D+02  0.758803D+01 -0.554682D+01 -0.814967D+01  0.537529D+01
      3  -0.225854D+01 -0.292205D+02 -0.125436D+01 -0.318882D+02  0.956566D+01
               151           152           153           154           155 
      1   0.195702D+00  0.107694D+01 -0.693580D+00 -0.614725D+01 -0.902027D+01
      2  -0.250979D+01 -0.574643D+01 -0.600081D+01  0.162214D+01  0.593409D+01
      3  -0.592204D+00 -0.143341D+02 -0.204818D+02  0.190287D+01  0.129742D+01
               156           157           158           159           160 
      1  -0.123605D+01 -0.663499D+01 -0.275195D+02  0.191042D+01 -0.763111D+00
      2  -0.269064D+00  0.461802D+01  0.387576D+01 -0.808146D+00 -0.824362D+00
      3  -0.303791D+00  0.523892D+01  0.392050D+01 -0.485591D+01 -0.138264D+00
               161           162           163           164           165 
      1  -0.137604D+00 -0.103951D+02 -0.417643D+01  0.497974D+01  0.714039D+01
      2  -0.100794D+00  0.300034D+01 -0.220002D+02  0.595380D+01 -0.228972D+00
      3   0.206706D+01  0.329540D+01 -0.117924D+02  0.231176D+00 -0.313219D+01
               166           167           168           169           170 
      1   0.273376D+01 -0.519872D+01  0.333624D+01  0.197773D+01  0.852606D+00
      2   0.263495D+01 -0.220912D+01  0.811859D+00 -0.117526D+01 -0.254913D+01
      3   0.215666D+01 -0.861802D+00  0.182202D+01  0.823597D-01  0.397631D+01
               171           172           173           174           175 
      1  -0.650522D+01  0.103781D+01 -0.609170D+01 -0.341636D-01 -0.758062D+01
      2  -0.279329D+01 -0.344721D+02 -0.321854D+01  0.163990D+02  0.991773D+00
      3  -0.438016D+01 -0.583459D+01 -0.359788D+01  0.804115D+01  0.145388D+01
               176           177           178           179           180 
      1  -0.970343D+01  0.305755D+01 -0.219402D+00  0.393124D+01  0.321291D+02
      2   0.783098D+01 -0.757780D+01  0.275715D+01 -0.426749D+01  0.130735D+02
      3   0.899969D+01 -0.488370D+01  0.294522D+00 -0.329878D+01  0.291923D+01
               181           182           183           184           185 
      1  -0.237038D+01 -0.911266D+01 -0.190519D+01 -0.363113D+01  0.240996D+01
      2   0.370926D+02  0.530338D+01 -0.992200D+01 -0.862004D+00  0.279130D+01
      3   0.660658D+01 -0.184417D+01 -0.219356D+01  0.932174D+00  0.144802D+00
               186           187           188           189           190 
      1   0.383309D+00 -0.591377D+00  0.325486D+00 -0.443736D+01 -0.233152D+01
      2   0.963602D-01 -0.373920D+01  0.456410D+00  0.651828D+01 -0.170133D+01
      3  -0.463626D+00 -0.466439D+00 -0.165356D+01 -0.274968D+00 -0.633905D+00
               191           192           193           194           195 
      1   0.687309D+01  0.269660D+00  0.332432D+01 -0.112794D+02  0.938870D+01
      2   0.477294D+01 -0.977625D+01  0.401831D+01 -0.438441D+01  0.377530D+01
      3   0.161237D+01 -0.173560D+00  0.179563D+01 -0.291905D+01  0.316870D+00
               196           197           198           199           200 
      1   0.726124D-01  0.128238D+02 -0.918706D+01 -0.103783D+01  0.609169D+01
      2  -0.842852D+01  0.301434D+01 -0.963147D+01  0.344721D+02  0.321849D+01
      3  -0.199309D+01 -0.138654D+01  0.201488D+01 -0.583460D+01 -0.359790D+01
               201           202           203           204           205 
      1  -0.341644D-01  0.758063D+01  0.970345D+01  0.305761D+01 -0.219344D+00
      2   0.163991D+02 -0.991757D+00 -0.783094D+01 -0.757781D+01  0.275716D+01
      3  -0.804116D+01  0.145389D+01  0.899970D+01  0.488370D+01 -0.294529D+00
               206           207           208           209           210 
      1   0.393120D+01 -0.321291D+02  0.233152D+01 -0.687310D+01  0.269656D+00
      2  -0.426746D+01 -0.130735D+02  0.170134D+01 -0.477294D+01 -0.977625D+01
      3   0.329878D+01  0.291924D+01 -0.633906D+00  0.161236D+01  0.173559D+00
               211           212           213           214           215 
      1  -0.332432D+01  0.112794D+02  0.938870D+01  0.726093D-01  0.128238D+02
      2  -0.401831D+01  0.438440D+01  0.377531D+01 -0.842852D+01  0.301434D+01
      3   0.179563D+01 -0.291905D+01 -0.316871D+00  0.199309D+01  0.138654D+01
               216           217           218           219           220 
      1   0.918707D+01  0.237038D+01  0.911266D+01 -0.190519D+01  0.363113D+01
      2   0.963148D+01 -0.370926D+02 -0.530337D+01 -0.992199D+01  0.862001D+00
      3   0.201488D+01  0.660657D+01 -0.184417D+01  0.219356D+01  0.932176D+00
               221           222           223           224           225 
      1  -0.240996D+01  0.383300D+00 -0.591382D+00  0.325481D+00  0.443738D+01
      2  -0.279131D+01  0.963803D-01 -0.373920D+01  0.456401D+00 -0.651829D+01
      3   0.144805D+00  0.463623D+00  0.466440D+00  0.165356D+01 -0.274969D+00
               226           227           228           229           230 
      1  -0.897515D+01 -0.822851D+01 -0.116127D+02 -0.131071D+02 -0.838949D+01
      2  -0.212705D+02  0.177646D+02  0.758800D+01  0.554683D+01  0.814967D+01
      3   0.927712D+01 -0.225851D+01  0.292205D+02 -0.125437D+01 -0.318883D+02
               231           232           233           234           235 
      1  -0.210563D+02  0.195591D+00  0.107693D+01  0.693606D+00  0.417642D+01
      2   0.537526D+01 -0.250980D+01 -0.574645D+01  0.600083D+01  0.220002D+02
      3  -0.956564D+01  0.592220D+00  0.143342D+02 -0.204817D+02 -0.117924D+02
               236           237           238           239           240 
      1  -0.497974D+01  0.714040D+01 -0.273377D+01  0.519873D+01  0.333624D+01
      2  -0.595380D+01 -0.228974D+00 -0.263495D+01  0.220911D+01  0.811864D+00
      3   0.231179D+00  0.313219D+01  0.215666D+01 -0.861802D+00 -0.182202D+01
               241           242           243           244           245 
      1   0.197773D+01  0.852611D+00  0.650521D+01  0.614725D+01  0.902027D+01
      2  -0.117526D+01 -0.254913D+01  0.279329D+01 -0.162213D+01 -0.593408D+01
      3  -0.823581D-01 -0.397631D+01 -0.438016D+01  0.190286D+01  0.129741D+01
               246           247           248           249           250 
      1  -0.123604D+01  0.663500D+01  0.275195D+02  0.191042D+01 -0.763112D+00
      2  -0.269056D+00 -0.461802D+01 -0.387576D+01 -0.808148D+00 -0.824361D+00
      3   0.303787D+00  0.523892D+01  0.392050D+01  0.485591D+01  0.138264D+00
               251           252           253           254           255 
      1  -0.137610D+00  0.103951D+02  0.285004D+02 -0.385412D+02  0.553596D+02
      2  -0.100793D+00 -0.300033D+01  0.147544D+02  0.260496D+02  0.172188D+02
      3  -0.206706D+01  0.329540D+01  0.353910D-01 -0.912433D+02  0.427767D+02
               256           257           258           259           260 
      1  -0.117414D+02  0.705548D+02 -0.529335D+02  0.270708D+02 -0.469453D+02
      2  -0.480842D+01  0.437367D+02 -0.258291D+01  0.385944D+01 -0.288882D+02
      3   0.138499D+01  0.211387D+02  0.170381D+03  0.239097D-01 -0.906497D+00
               261           262           263           264           265 
      1   0.135923D+03 -0.212971D+02  0.128522D+02 -0.603259D+02  0.516035D+01
      2  -0.196287D+02 -0.149343D+02 -0.134188D+01  0.208299D+01  0.148605D+01
      3  -0.301566D+02  0.727309D+01  0.493055D+01  0.327844D+01  0.198193D+00
               266           267           268           269           270 
      1  -0.179440D+02 -0.380274D+01 -0.500057D+01  0.102102D+02 -0.354834D+02
      2  -0.613483D+01 -0.967536D+00 -0.347770D+01  0.113158D+02 -0.685670D+00
      3   0.462753D+01 -0.216221D+02  0.146700D+01 -0.900332D+01  0.254853D+02
               271           272           273           274           275 
      1  -0.123549D+02 -0.346038D+01 -0.194963D+02 -0.455879D+02  0.441495D+03
      2   0.379745D+00  0.217278D+02  0.626171D+02 -0.169628D+02  0.232634D+02
      3   0.554895D+01 -0.229161D+02  0.166076D+03  0.975622D+00 -0.153483D+03
               276           277           278           279           280 
      1  -0.707968D+03 -0.403616D+01 -0.684916D+02  0.483649D+02 -0.581577D+01
      2  -0.203370D+02  0.117593D+02  0.248888D+02  0.374770D+02 -0.533350D+01
      3   0.207471D+03  0.128690D+02  0.103330D+03  0.809078D+01  0.700281D+01
               281           282           283           284           285 
      1   0.324267D+01  0.489103D+01  0.998428D+00 -0.125644D+02 -0.257816D+01
      2   0.800265D+02 -0.116910D+02 -0.211767D+01  0.758775D+01  0.285637D+00
      3  -0.434166D+02  0.193786D+03  0.478355D+01 -0.165061D+01  0.284481D+02
               286           287           288           289           290 
      1   0.254430D+01 -0.231106D+02  0.207155D+02 -0.780193D+01  0.141589D+02
      2  -0.162164D+00 -0.809300D+01  0.161721D+01  0.531300D+01 -0.842054D+02
      3   0.407307D+00  0.582137D+01 -0.332356D+02 -0.465817D+01  0.240365D+02
               291           292           293           294           295 
      1  -0.679400D+00 -0.595195D+00 -0.150190D+03 -0.212551D+03 -0.800281D+01
      2   0.333194D+02 -0.123468D+01 -0.166641D+02  0.389553D+02 -0.130454D+02
      3  -0.189266D+03 -0.154508D+02  0.782591D+02  0.131046D+03 -0.978477D+01
               296           297           298           299           300 
      1   0.619583D+02 -0.266181D+03 -0.659673D+01 -0.341597D+01 -0.492088D+01
      2  -0.260449D+02 -0.227818D+02  0.172067D+01  0.142390D+02  0.301897D+02
      3  -0.767455D+02  0.652125D+02  0.903647D+00  0.343151D+02  0.253878D+02
               301           302           303           304           305 
      1  -0.984380D+01  0.850928D+02 -0.132520D+03  0.162770D+02 -0.199761D+03
      2   0.759552D+01 -0.178558D+01 -0.172732D+02  0.112849D+02  0.145470D+02
      3   0.180259D+02 -0.599556D+02  0.521457D+02  0.892616D+01  0.142469D+03
               306           307           308           309           310 
      1   0.839052D+02  0.334040D+00 -0.337419D+01  0.203870D+01  0.218270D+01
      2   0.494788D+02  0.596026D+00 -0.118358D+02  0.187728D+01  0.652656D+00
      3   0.188742D+02 -0.100245D+01  0.283476D+01 -0.346711D+02  0.624197D+01
               311           312           313           314           315 
      1  -0.306289D+02  0.103746D+02  0.715619D+00 -0.124466D+02 -0.131275D+00
      2   0.251385D+00 -0.657211D+00 -0.821501D+00 -0.161212D+00  0.938106D+00
      3   0.255463D+01 -0.244042D+01  0.191647D+01  0.335780D+01  0.513631D+00
               316           317           318           319           320 
      1   0.269887D+02 -0.133415D+02  0.134257D+02 -0.203913D+02  0.186777D+03
      2  -0.151373D+01 -0.796470D+01 -0.370355D+01  0.107731D+02 -0.214568D+02
      3  -0.908799D+01 -0.102447D+02 -0.100395D+03  0.107970D+02 -0.157260D+03
               321           322           323           324           325 
      1  -0.217582D+03 -0.967151D+01  0.690758D+02 -0.853478D+02 -0.390742D+01
      2  -0.461794D+02 -0.135809D+02 -0.306306D+02 -0.186921D+02 -0.289070D+00
      3   0.407040D+02 -0.204416D+02 -0.771729D+02  0.192772D+02  0.142175D+01
               326           327           328           329           330 
      1  -0.536178D+00 -0.217022D+01 -0.618199D+00  0.420324D+01 -0.573115D+01
      2   0.577770D+01  0.390774D+01  0.309812D+01  0.173443D+01 -0.442419D+00
      3   0.135254D+02  0.187099D+02  0.312089D+01 -0.206898D+01  0.126354D+02
               331           332           333           334           335 
      1   0.259976D+01 -0.126390D+02  0.321256D+02  0.561724D+02 -0.547422D+00
      2  -0.499609D+01 -0.152821D+01 -0.127219D+00  0.599633D+01 -0.805894D+02
      3  -0.106959D+01 -0.206235D+01 -0.811854D+01 -0.747588D+01 -0.696675D+02
               336           337           338           339           340 
      1   0.246291D+01  0.191752D+02 -0.555431D+02  0.269084D+03 -0.114172D+02
      2  -0.147038D+02 -0.184238D+02  0.491096D+02  0.239806D+02  0.499791D+01
      3  -0.144958D+03 -0.162648D+02  0.102000D+03 -0.329740D+02 -0.227333D+01
               341           342           343           344           345 
      1   0.969453D+02 -0.613869D+02 -0.107556D+02  0.799503D+01 -0.580402D+01
      2  -0.383063D+02 -0.311993D+02 -0.165965D+01  0.210790D+02  0.857016D+00
      3  -0.164853D+03  0.523998D+02  0.214942D+01  0.222407D+01  0.607879D+02
               346           347           348           349           350 
      1   0.127702D+01  0.108241D+02  0.232763D+02  0.360977D+01  0.909867D+00
      2  -0.213687D+01  0.180460D+01  0.207509D+01 -0.395727D+01 -0.258884D+01
      3   0.210688D+01  0.451626D+01  0.283947D+01  0.240338D+01 -0.264728D+01
               351 
      1   0.341567D+02
      2   0.162377D+01
      3  -0.461062D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.786684D+02  0.183928D+02 -0.236822D-05  0.472830D+01 -0.437900D+02
      2  -0.583378D+02 -0.481167D+01  0.000000D+00 -0.486111D+01  0.685694D+02
      3  -0.203306D+02 -0.135812D+02  0.203728D-05  0.132817D+00 -0.247795D+02
      4   0.477068D+01 -0.686368D+00  0.000000D+00 -0.481293D+00 -0.101747D+01
      5  -0.105893D-05 -0.195225D-05 -0.660307D+01  0.000000D+00  0.000000D+00
      6   0.000000D+00  0.437132D-05 -0.211755D+02  0.000000D+00  0.664154D-05
                 6             7             8             9            10 
      1  -0.180362D-05  0.233434D-05  0.264039D-05  0.447169D+02 -0.371144D+01
      2   0.000000D+00  0.000000D+00 -0.290738D-05 -0.214199D+02 -0.415207D+00
      3   0.244492D-05 -0.303298D-05  0.000000D+00 -0.232970D+02  0.412664D+01
      4   0.000000D+00  0.000000D+00  0.000000D+00  0.134535D+02 -0.587231D+00
      5  -0.894358D+00  0.813541D+01  0.493898D+01 -0.247963D-05  0.148397D+01
      6   0.236646D+01  0.132846D+02 -0.150085D+03 -0.282157D-05 -0.950159D+01
                11            12            13            14            15 
      1  -0.740479D+01 -0.223836D+02 -0.546381D+01  0.121490D+02  0.446739D+02
      2   0.121202D+02 -0.481928D+01  0.254298D+01 -0.130706D+02  0.162197D+02
      3  -0.471539D+01  0.272028D+02  0.292084D+01  0.921572D+00 -0.608936D+02
      4  -0.618411D+01  0.114097D+02  0.131036D+02  0.187371D+01  0.108524D+02
      5  -0.164374D+02  0.575072D+00  0.752757D+01  0.230776D+01 -0.666159D+00
      6   0.557851D+02 -0.364323D+00  0.853893D+01 -0.448762D+02 -0.590875D+02
                16            17            18            19            20 
      1  -0.705544D-02  0.664757D+02 -0.543163D+02 -0.250756D+01  0.863801D+01
      2   0.750846D+01 -0.138602D+03 -0.291107D+02  0.175689D-01 -0.216447D+01
      3  -0.750141D+01  0.721267D+02  0.834270D+02  0.248999D+01 -0.647355D+01
      4   0.194801D+01  0.145793D+02  0.674380D+00  0.332526D+01 -0.813661D+01
      5  -0.561546D+01  0.238272D+02 -0.501780D+01 -0.671044D+00  0.250033D+02
      6   0.132600D+02 -0.316662D+03  0.133683D+03  0.209573D+01 -0.809280D+02
                21            22            23            24            25 
      1   0.464913D+02 -0.142018D+02  0.167981D+03  0.185257D+03 -0.763071D+01
      2   0.322539D+01  0.160963D+02 -0.145950D+03 -0.121972D+03  0.120532D+02
      3  -0.497167D+02 -0.189449D+01 -0.220311D+02 -0.632852D+02 -0.442253D+01
      4  -0.197126D+02  0.757102D+01  0.191518D+02  0.291058D+02  0.605787D+01
      5   0.160282D+02  0.167124D+02  0.340345D+02  0.238547D+02  0.154084D+02
      6  -0.348699D+02  0.563929D+02 -0.617151D+03 -0.530680D+03  0.151076D+02
                26            27            28            29            30 
      1  -0.230702D+01  0.471920D+02 -0.250757D+01  0.863801D+01 -0.464913D+02
      2  -0.269663D+02 -0.756745D+02  0.175672D-01 -0.216447D+01 -0.322539D+01
      3   0.292733D+02  0.284825D+02  0.249000D+01 -0.647355D+01  0.497167D+02
      4   0.189958D+00 -0.306311D+01  0.332526D+01 -0.813661D+01  0.197126D+02
      5  -0.282013D+01 -0.100933D+02  0.671045D+00 -0.250033D+02  0.160282D+02
      6  -0.260199D+02 -0.784366D+02 -0.209573D+01  0.809280D+02 -0.348699D+02
                31            32            33            34            35 
      1  -0.142018D+02  0.167981D+03 -0.185257D+03  0.763070D+01  0.230702D+01
      2   0.160963D+02 -0.145950D+03  0.121972D+03 -0.120532D+02  0.269663D+02
      3  -0.189449D+01 -0.220311D+02  0.632852D+02  0.442254D+01 -0.292733D+02
      4   0.757102D+01  0.191518D+02 -0.291058D+02 -0.605787D+01 -0.189959D+00
      5  -0.167124D+02 -0.340345D+02  0.238547D+02  0.154084D+02 -0.282013D+01
      6  -0.563929D+02  0.617151D+03 -0.530680D+03  0.151076D+02 -0.260199D+02
                36            37            38            39            40 
      1   0.471920D+02 -0.371144D+01 -0.740479D+01  0.223836D+02 -0.546381D+01
      2  -0.756746D+02 -0.415205D+00  0.121202D+02  0.481928D+01  0.254298D+01
      3   0.284825D+02  0.412664D+01 -0.471539D+01 -0.272028D+02  0.292084D+01
      4  -0.306311D+01 -0.587233D+00 -0.618411D+01 -0.114097D+02  0.131036D+02
      5   0.100933D+02 -0.148397D+01  0.164374D+02  0.575073D+00 -0.752757D+01
      6   0.784366D+02  0.950159D+01 -0.557851D+02 -0.364322D+00 -0.853893D+01
                41            42            43            44            45 
      1   0.121490D+02 -0.446739D+02  0.705549D-02 -0.664757D+02 -0.543163D+02
      2  -0.130706D+02 -0.162197D+02 -0.750846D+01  0.138602D+03 -0.291107D+02
      3   0.921572D+00  0.608936D+02  0.750140D+01 -0.721267D+02  0.834270D+02
      4   0.187371D+01 -0.108524D+02 -0.194801D+01 -0.145793D+02  0.674381D+00
      5  -0.230776D+01 -0.666158D+00 -0.561546D+01  0.238272D+02  0.501780D+01
      6   0.448762D+02 -0.590875D+02  0.132600D+02 -0.316662D+03 -0.133683D+03
                46            47            48            49            50 
      1   0.394293D+01  0.366017D+00 -0.313456D+01  0.353900D+01 -0.337911D+02
      2  -0.248271D+02 -0.169087D+02 -0.274761D+01 -0.150718D+02  0.163865D+03
      3   0.208841D+02  0.165427D+02  0.588217D+01  0.115328D+02 -0.130074D+03
      4  -0.190537D+01  0.169320D+02  0.299647D+02 -0.146968D+02 -0.105940D+02
      5  -0.706241D+01  0.335148D+02  0.639618D+02 -0.272982D+02 -0.873250D+01
      6   0.372624D+02 -0.288703D+02  0.197184D+02  0.820879D+00  0.139198D+03
                51            52            53            54            55 
      1   0.340334D+02  0.778808D-01 -0.464644D+02  0.677256D+01  0.167829D+01
      2   0.107845D+03 -0.630311D+01  0.101072D+03 -0.998222D+01 -0.162901D+01
      3  -0.141878D+03  0.622522D+01 -0.546072D+02  0.320965D+01 -0.492836D-01
      4   0.598405D+01  0.150282D+01 -0.993961D+01  0.509501D+01  0.554607D+00
      5   0.135729D+02  0.139783D+02 -0.245338D+02  0.768830D+01  0.102121D+01
      6  -0.194530D+03 -0.114956D+02  0.287684D+03 -0.850665D+02 -0.750671D+01
                56            57            58            59            60 
      1   0.638438D+00 -0.202019D+01 -0.122025D+00 -0.141558D+01  0.424990D+01
      2  -0.172818D+00  0.178066D+01 -0.175641D+01 -0.354208D+01  0.198366D+02
      3  -0.465620D+00  0.239537D+00  0.187843D+01  0.495767D+01 -0.240865D+02
      4  -0.190398D+01 -0.238612D+01  0.112600D+01  0.119774D+00 -0.902808D+00
      5  -0.718912D+01 -0.619824D+01 -0.250523D+01 -0.126574D+01  0.198555D+01
      6   0.108880D+01  0.738524D+00 -0.961402D+00  0.598596D+01 -0.161996D+01
                61            62            63            64            65 
      1   0.446661D+00 -0.220508D+01 -0.186238D+02 -0.468633D+01 -0.637833D+01
      2   0.300294D+01  0.431843D+01 -0.433684D+02 -0.603172D+01 -0.260593D+00
      3  -0.344960D+01 -0.211335D+01  0.619922D+02  0.107181D+02  0.663892D+01
      4   0.786561D+00 -0.592620D+00  0.393286D+00 -0.908113D+01  0.408024D+02
      5   0.726017D+01 -0.692047D+00 -0.498374D+01 -0.101438D+02  0.356467D+02
      6  -0.163062D+01  0.123811D+02  0.118910D+02  0.555328D+02  0.338706D+01
                66            67            68            69            70 
      1  -0.448691D+01  0.704075D+00  0.466702D+01 -0.399486D+02 -0.650818D+01
      2   0.458037D+01  0.976509D+01 -0.145177D+03 -0.471374D+02 -0.543703D+01
      3  -0.934589D-01 -0.104692D+02  0.140510D+03  0.870860D+02  0.119452D+02
      4   0.425445D+02  0.502409D+01  0.854776D+01 -0.566668D+01  0.387213D+02
      5   0.566608D+02  0.999338D+01  0.894023D+01 -0.123028D+02  0.321080D+02
      6   0.987815D+00 -0.362492D+01 -0.722898D+02  0.248072D+03  0.535221D+01
                71            72            73            74            75 
      1  -0.266795D+02  0.189730D+02  0.866966D+00  0.555071D+01  0.550317D+01
      2   0.154731D+03  0.217347D+02  0.713697D+00 -0.447687D-01 -0.414799D+00
      3  -0.128052D+03 -0.407076D+02 -0.158066D+01 -0.550594D+01 -0.508838D+01
      4  -0.560187D+01  0.750452D+01  0.220612D-01 -0.160457D+01 -0.456630D+01
      5  -0.384691D+00  0.920802D+01 -0.854457D-01 -0.207809D+01 -0.501251D+01
      6   0.982710D+02 -0.766753D+02 -0.409663D+01 -0.915056D+01 -0.119813D+02
                76            77            78            79            80 
      1   0.259318D+01 -0.348070D+02 -0.323878D+02  0.393675D+01 -0.445930D+02
      2  -0.133624D+01  0.213163D+02  0.159714D+02  0.108316D+01  0.458093D+01
      3  -0.125694D+01  0.134907D+02  0.164164D+02 -0.501991D+01  0.400120D+02
      4   0.610148D+01 -0.534720D+01 -0.473882D+01  0.692118D+01 -0.599993D+01
      5   0.432869D+01 -0.505452D+01 -0.537044D+01  0.980938D+01 -0.809355D+01
      6  -0.610266D+01  0.629515D+02  0.633573D+02 -0.101379D+02  0.894010D+02
                81            82            83            84            85 
      1  -0.604423D+02 -0.218212D+01 -0.777850D+01  0.849790D+00  0.269764D+01
      2  -0.119856D+02  0.376328D+02  0.991795D+01 -0.617325D+00 -0.172135D+01
      3   0.724279D+02 -0.354507D+02 -0.213945D+01 -0.232465D+00 -0.976297D+00
      4  -0.707590D+01 -0.754389D+01  0.937813D+02  0.221005D+02  0.332720D+02
      5  -0.113002D+02 -0.107649D+01  0.366003D+02  0.607034D+01  0.104873D+02
      6   0.116013D+03  0.374966D+02 -0.123137D+01 -0.134727D+02 -0.126695D+02
                86            87            88            89            90 
      1  -0.503677D+02 -0.628372D+02  0.101567D+02 -0.329721D+02 -0.460741D+02
      2   0.653897D+02  0.453913D+02  0.158105D+01 -0.765719D+02  0.431660D+02
      3  -0.150220D+02  0.174459D+02 -0.117378D+02  0.109544D+03  0.290811D+01
      4  -0.316058D+01 -0.800014D+01 -0.265180D+02  0.396022D+01 -0.112305D+02
      5  -0.520588D+01 -0.957765D+01 -0.303481D+02 -0.232553D+01 -0.148604D+02
      6   0.168056D+03  0.186365D+03 -0.150450D+02  0.771236D+02  0.220664D+03
                91            92            93            94            95 
      1   0.712341D+00  0.454330D+01  0.349055D+01  0.177614D+01 -0.620186D+02
      2  -0.266112D+01 -0.635760D+01 -0.187824D+01 -0.675512D+01  0.162527D+03
      3   0.194877D+01  0.181430D+01 -0.161231D+01  0.497898D+01 -0.100509D+03
      4   0.502295D+00 -0.100491D+02 -0.395562D+01  0.113512D+02 -0.100484D+02
      5   0.202305D+00 -0.305614D+01  0.170694D+00  0.209694D+01 -0.737504D+00
      6  -0.398319D+01 -0.677090D+01 -0.413936D+01 -0.131900D+01  0.389427D+02
                96            97            98            99           100 
      1  -0.517817D+00 -0.750252D-02  0.844281D+01 -0.488316D+01  0.145847D+02
      2   0.691395D+01  0.805949D+00 -0.376651D+02  0.723297D+01  0.419687D+01
      3  -0.639614D+01 -0.798446D+00  0.292223D+02 -0.234980D+01 -0.187815D+02
      4   0.140141D+00 -0.228535D+01  0.164217D+00 -0.107693D+01  0.207121D+01
      5   0.418892D-01  0.118719D+01 -0.121521D+01 -0.550240D+00 -0.270465D+00
      6   0.134591D+01 -0.121163D+01  0.113865D+02  0.781628D+01 -0.149877D+02
               101           102           103           104           105 
      1  -0.100280D+02  0.159775D+00 -0.270140D+01  0.609366D+02  0.483695D+01
      2   0.105753D+02  0.109501D+02  0.653233D+01 -0.729062D+02 -0.865901D+02
      3  -0.547335D+00 -0.111099D+02 -0.383093D+01  0.119696D+02  0.817532D+02
      4   0.122769D+02 -0.165537D+02 -0.150088D+02  0.108235D+02  0.439928D+01
      5   0.252889D+01  0.296192D+01  0.139657D+01  0.630554D+01  0.891482D+01
      6   0.181809D+02  0.228507D+02  0.118893D+02 -0.174588D+03 -0.105467D+03
               106           107           108           109           110 
      1  -0.658105D+01  0.621336D+02  0.608751D+02  0.121180D+02 -0.797318D-01
      2   0.848016D+01 -0.774880D+02 -0.546602D+02  0.544648D+01  0.294112D+00
      3  -0.189911D+01  0.153544D+02 -0.621490D+01 -0.175645D+02 -0.214380D+00
      4   0.111175D+02  0.947210D+01  0.636550D+01  0.287102D+01  0.215018D+02
      5   0.199969D+02  0.165496D+02  0.970848D+01  0.169850D+01 -0.132077D+02
      6   0.189134D+02 -0.260038D+03 -0.190048D+03 -0.144504D+02  0.935645D+01
               111           112           113           114           115 
      1  -0.121042D+02  0.106014D+02 -0.137220D+03 -0.168952D+03  0.254658D+01
      2   0.145761D+01 -0.121341D+02  0.123562D+03  0.117475D+03 -0.349811D+01
      3   0.106465D+02  0.153267D+01  0.136579D+02  0.514774D+02  0.951533D+00
      4  -0.170668D+02 -0.689126D+01 -0.188733D+02 -0.172996D+02 -0.291243D+02
      5  -0.314694D+01 -0.108829D+02 -0.361667D+02 -0.247166D+02 -0.179159D+02
      6   0.203989D+02 -0.459061D+02  0.587050D+03  0.460303D+03 -0.885804D+01
               116           117           118           119           120 
      1  -0.477524D+02 -0.191800D+02  0.126358D+00 -0.370913D+00 -0.726861D+01
      2   0.390607D+02  0.337498D+02  0.227028D+01  0.226784D+01 -0.106582D+01
      3   0.869175D+01 -0.145698D+02 -0.239664D+01 -0.189693D+01  0.833443D+01
      4   0.709281D+00 -0.605402D+00  0.114453D+01  0.679561D+01  0.170048D+01
      5  -0.136171D+02 -0.656350D+01 -0.273804D+00 -0.385005D+01  0.238361D+01
      6   0.170856D+03  0.931854D+02 -0.291037D+01  0.613304D+01 -0.600034D+00
               121           122           123           124           125 
      1  -0.321660D+00 -0.150975D+02  0.136152D+02  0.727242D+00  0.348458D+01
      2   0.140344D+01  0.470254D+02 -0.286526D+02 -0.106346D+01 -0.152085D+02
      3  -0.108178D+01 -0.319279D+02  0.150375D+02  0.336217D+00  0.117239D+02
      4   0.755350D+01  0.367421D+01 -0.253414D+00 -0.331555D+01 -0.326429D+01
      5  -0.364192D+01  0.127096D+01 -0.224435D-01  0.227387D+01 -0.101659D+01
      6   0.896538D+00 -0.553856D+02  0.256476D+02 -0.154544D+01  0.492834D+02
               126           127           128           129           130 
      1  -0.186827D+02 -0.190023D+02  0.927187D+01  0.412525D+02  0.709148D+01
      2   0.157559D+02  0.180555D+02 -0.255309D+02 -0.520118D+02 -0.554117D+01
      3   0.292677D+01  0.946788D+00  0.162590D+02  0.107593D+02 -0.155032D+01
      4   0.117625D+01 -0.121100D+02  0.105756D+02  0.870040D+01  0.293361D+01
      5  -0.109967D+01  0.370093D+02 -0.210212D+02 -0.186428D+02 -0.140258D+02
      6  -0.248060D+01  0.118875D+02  0.860868D+01 -0.387332D+02 -0.988847D+01
               131           132           133           134           135 
      1  -0.255427D+01 -0.275805D+02  0.103625D+02 -0.264383D+02 -0.274323D+02
      2   0.163779D+02  0.224749D+02 -0.118897D+02  0.303290D+02  0.618050D+02
      3  -0.138237D+02  0.510561D+01  0.152716D+01 -0.389064D+01 -0.343727D+02
      4  -0.184190D+01 -0.405334D+01 -0.133908D+01 -0.565440D+01 -0.718568D+01
      5   0.450826D+01  0.683476D+01 -0.136380D+02  0.704150D+01  0.584517D+01
      6  -0.120273D+02  0.299295D+02 -0.215949D+02  0.523375D+02  0.118235D+03
               136           137           138           139           140 
      1   0.409309D+02 -0.140809D+02 -0.279271D+02 -0.354989D+01  0.324246D+01
      2  -0.280059D+02  0.196541D+02  0.431359D+02  0.315955D+01 -0.368837D+01
      3  -0.129250D+02 -0.557313D+01 -0.152088D+02  0.390338D+00  0.445904D+00
      4   0.975054D+01 -0.740173D+00 -0.890697D+01  0.601655D+01 -0.324610D+00
      5  -0.326183D+02  0.946429D+01  0.280701D+02  0.410799D+01 -0.307275D+01
      6  -0.157470D+02 -0.192752D+01  0.476913D+02 -0.201319D+01 -0.548237D+01
               141           142           143           144           145 
      1   0.487000D+01  0.990525D+00  0.322072D+01  0.933674D+01 -0.834355D+01
      2  -0.276045D+01  0.488269D+01 -0.520559D+01 -0.147650D+02 -0.618521D+01
      3  -0.210955D+01 -0.587322D+01  0.198487D+01  0.542828D+01  0.145288D+02
      4  -0.280942D+01  0.611998D+00  0.918727D+00  0.257214D+01  0.194607D+02
      5  -0.274637D+01  0.889568D+01  0.100895D+00 -0.674517D+01 -0.448303D+02
      6   0.137316D+02  0.469190D+01 -0.256151D+02 -0.289309D+02  0.167576D+02
               146           147           148           149           150 
      1   0.351420D+01 -0.130812D+02  0.472441D+01  0.465214D+01  0.573322D+01
      2  -0.440334D+01  0.773241D+00 -0.975074D+01 -0.244861D+02  0.331021D+02
      3   0.889135D+00  0.123080D+02  0.502632D+01  0.198339D+02 -0.388354D+02
      4  -0.894858D+01  0.483100D+01 -0.552741D+01 -0.108134D+02  0.782409D+00
      5   0.142537D+02 -0.155120D+01  0.119951D+02  0.112102D+02 -0.179032D+01
      6   0.101217D+01  0.477806D+01  0.821577D+01  0.549797D+02  0.423986D+01
               151           152           153           154           155 
      1  -0.166262D+01  0.913053D+01 -0.492410D+01  0.162810D+01 -0.259349D+01
      2  -0.237134D+01  0.101382D+02 -0.918202D+01  0.480149D+01  0.929233D+01
      3   0.403395D+01 -0.192687D+02  0.141061D+02 -0.642959D+01 -0.669884D+01
      4  -0.356085D+00  0.214617D+01 -0.343459D+01  0.539699D+01  0.113391D+02
      5   0.348860D+01 -0.425428D+01  0.950209D+01 -0.358070D+01 -0.111858D+02
      6  -0.214757D+01  0.932775D+01 -0.419050D+02 -0.123419D+02 -0.189415D+02
               156           157           158           159           160 
      1   0.607985D+01 -0.310959D+01 -0.151411D+02  0.105453D+02  0.217339D+01
      2   0.378353D+01  0.802530D+01  0.349593D+02 -0.439430D+01  0.200745D+01
      3  -0.986338D+01 -0.491571D+01 -0.198182D+02 -0.615100D+01 -0.418084D+01
      4  -0.461206D+01  0.932008D+01  0.114020D+02 -0.338196D+01 -0.774214D+00
      5   0.598716D+01 -0.932915D+01 -0.107477D+02  0.396093D+01  0.200144D+01
      6   0.897480D+01 -0.110691D+02 -0.556487D+02  0.230546D+02  0.291930D+01
               161           162           163           164           165 
      1   0.374794D+01 -0.506316D+01  0.212024D+02 -0.289071D+01 -0.392272D+01
      2   0.103521D+01  0.288759D+01 -0.568807D+01 -0.252798D+01 -0.124085D+02
      3  -0.478315D+01  0.217557D+01 -0.155143D+02  0.541869D+01  0.163312D+02
      4  -0.123253D+01  0.345803D+01 -0.244868D+02  0.108040D+02 -0.675937D+01
      5   0.206715D+01 -0.564908D+01  0.443059D+02 -0.128905D+02  0.156267D+02
      6   0.129319D+02 -0.595936D+01 -0.176301D+02  0.132012D+02 -0.146074D+02
               166           167           168           169           170 
      1  -0.134646D+01  0.108537D+01 -0.327334D+00 -0.358265D+01 -0.111587D+01
      2  -0.157494D+01  0.467708D+01 -0.590877D+01 -0.321453D+01  0.117311D+01
      3   0.292140D+01 -0.576245D+01  0.623611D+01  0.679718D+01 -0.572478D-01
      4   0.710011D+01 -0.410983D+01  0.259654D+01  0.209931D+00  0.143885D-01
      5  -0.533727D+01  0.583568D+01 -0.346617D+01  0.554642D+01 -0.125072D+01
      6   0.651589D+01 -0.683166D+01  0.274066D+01 -0.277224D+01 -0.107689D+01
               171           172           173           174           175 
      1   0.112976D+01 -0.807421D+01 -0.672358D+01  0.239084D+02 -0.333674D+01
      2  -0.853511D+00  0.177683D+02 -0.272154D+01  0.164914D+02 -0.955072D+00
      3  -0.276246D+00 -0.969413D+01  0.944513D+01 -0.403998D+02  0.429181D+01
      4  -0.303934D+01 -0.906932D+01  0.816321D+00  0.445378D+01  0.290081D-01
      5   0.668652D+01  0.689969D+02  0.623508D+01 -0.197140D+02 -0.298657D+01
      6   0.494476D+01  0.649602D+01 -0.147419D+02  0.162675D+02 -0.140484D+02
               176           177           178           179           180 
      1   0.646381D+01 -0.323033D+02  0.990150D+01 -0.239682D+02  0.263361D+02
      2   0.815611D+01 -0.396595D+02  0.953793D+01 -0.278481D+02  0.151784D+02
      3  -0.146199D+02  0.719629D+02 -0.194394D+02  0.518163D+02 -0.415145D+02
      4   0.311197D+01 -0.363889D+01  0.726233D+00 -0.152873D+01  0.474053D+01
      5  -0.130992D+02  0.690940D+01 -0.691498D+01  0.439615D+01 -0.242020D+02
      6  -0.131432D+02 -0.237330D+02  0.728287D+01 -0.118601D+02  0.621350D+02
               181           182           183           184           185 
      1   0.193025D+02  0.189098D+01  0.281715D+01 -0.121822D+00  0.499318D+00
      2  -0.276207D+02 -0.451741D-01  0.233898D+02  0.167423D+01 -0.249014D+01
      3   0.831821D+01 -0.184581D+01 -0.262069D+02 -0.155241D+01  0.199082D+01
      4   0.123092D+02  0.542282D+01 -0.605045D+01  0.614869D+01  0.170805D+01
      5  -0.758404D+02 -0.943279D+01  0.378431D+02  0.259888D+01 -0.659270D+01
      6  -0.993770D+01 -0.129761D+02  0.582276D+01 -0.718305D+01  0.171814D+00
               186           187           188           189           190 
      1   0.382223D+01  0.330206D+01  0.382732D+01 -0.372322D+01 -0.458917D+01
      2   0.172795D+01  0.746318D+01  0.376888D+01 -0.931482D+01 -0.103356D+02
      3  -0.555018D+01 -0.107652D+02 -0.759620D+01  0.130380D+02  0.149248D+02
      4  -0.189263D+01 -0.146799D+00 -0.298962D+00  0.968445D+00 -0.183868D+01
      5  -0.283327D+00  0.110395D+02  0.550248D+00 -0.138832D+02  0.415636D+01
      6   0.897937D+01  0.141368D+01  0.532845D+01 -0.837070D+01 -0.989791D+01
               191           192           193           194           195 
      1   0.561414D+01 -0.170259D+02  0.273615D+01 -0.182597D+02  0.303136D+02
      2   0.397439D+01 -0.212607D+02  0.723370D+00 -0.904845D+01  0.244167D+02
      3  -0.958853D+01  0.382865D+02 -0.345951D+01  0.273082D+02 -0.547303D+02
      4   0.319932D+01 -0.569150D+01  0.321224D+01 -0.161952D+01  0.149920D+01
      5  -0.874209D+01  0.240061D+02 -0.683735D+01  0.648874D+01 -0.468551D+01
      6   0.127571D+02 -0.188729D+02  0.715942D+01 -0.308361D+02  0.489462D+02
               196           197           198           199           200 
      1  -0.669752D+01  0.217112D+02 -0.648141D+02 -0.807421D+01 -0.672358D+01
      2  -0.635961D+01  0.180155D+02 -0.670888D+02  0.177683D+02 -0.272154D+01
      3   0.130571D+02 -0.397267D+02  0.131903D+03 -0.969413D+01  0.944513D+01
      4  -0.290049D+01  0.113274D+01 -0.296342D+01 -0.906932D+01  0.816321D+00
      5   0.148691D+02 -0.362726D+01  0.152395D+02 -0.689969D+02 -0.623508D+01
      6  -0.597299D+01  0.363399D+02 -0.660625D+02 -0.649602D+01  0.147419D+02
               201           202           203           204           205 
      1  -0.239084D+02 -0.333674D+01  0.646381D+01  0.323033D+02 -0.990150D+01
      2  -0.164914D+02 -0.955072D+00  0.815611D+01  0.396595D+02 -0.953793D+01
      3   0.403998D+02  0.429181D+01 -0.146199D+02 -0.719629D+02  0.194394D+02
      4  -0.445378D+01  0.290081D-01  0.311197D+01  0.363889D+01 -0.726233D+00
      5  -0.197140D+02  0.298657D+01  0.130992D+02  0.690940D+01 -0.691498D+01
      6   0.162675D+02  0.140484D+02  0.131432D+02 -0.237330D+02  0.728286D+01
               206           207           208           209           210 
      1   0.239682D+02  0.263361D+02 -0.458917D+01  0.561414D+01  0.170259D+02
      2   0.278481D+02  0.151784D+02 -0.103356D+02  0.397439D+01  0.212607D+02
      3  -0.518163D+02 -0.415145D+02  0.149248D+02 -0.958853D+01 -0.382865D+02
      4   0.152873D+01  0.474053D+01 -0.183868D+01  0.319932D+01  0.569150D+01
      5   0.439615D+01  0.242020D+02 -0.415636D+01  0.874209D+01  0.240061D+02
      6  -0.118601D+02 -0.621350D+02  0.989791D+01 -0.127571D+02 -0.188729D+02
               211           212           213           214           215 
      1   0.273615D+01 -0.182597D+02 -0.303136D+02  0.669752D+01 -0.217112D+02
      2   0.723370D+00 -0.904845D+01 -0.244167D+02  0.635961D+01 -0.180155D+02
      3  -0.345951D+01  0.273082D+02  0.547303D+02 -0.130571D+02  0.397267D+02
      4   0.321224D+01 -0.161952D+01 -0.149920D+01  0.290049D+01 -0.113274D+01
      5   0.683735D+01 -0.648874D+01 -0.468551D+01  0.148691D+02 -0.362726D+01
      6  -0.715942D+01  0.308361D+02  0.489462D+02 -0.597299D+01  0.363399D+02
               216           217           218           219           220 
      1  -0.648141D+02  0.193025D+02  0.189098D+01 -0.281715D+01 -0.121823D+00
      2  -0.670888D+02 -0.276207D+02 -0.451744D-01 -0.233898D+02  0.167423D+01
      3   0.131903D+03  0.831820D+01 -0.184581D+01  0.262069D+02 -0.155241D+01
      4  -0.296342D+01  0.123092D+02  0.542282D+01  0.605045D+01  0.614869D+01
      5  -0.152395D+02  0.758404D+02  0.943279D+01  0.378431D+02 -0.259888D+01
      6   0.660625D+02  0.993770D+01  0.129761D+02  0.582276D+01  0.718305D+01
               221           222           223           224           225 
      1   0.499318D+00 -0.382223D+01 -0.330206D+01 -0.382732D+01 -0.372322D+01
      2  -0.249014D+01 -0.172795D+01 -0.746318D+01 -0.376888D+01 -0.931482D+01
      3   0.199082D+01  0.555018D+01  0.107652D+02  0.759620D+01  0.130380D+02
      4   0.170805D+01  0.189263D+01  0.146799D+00  0.298963D+00  0.968445D+00
      5   0.659270D+01 -0.283327D+00  0.110395D+02  0.550248D+00  0.138832D+02
      6  -0.171814D+00  0.897937D+01  0.141368D+01  0.532845D+01  0.837070D+01
               226           227           228           229           230 
      1  -0.834355D+01  0.351420D+01  0.130812D+02  0.472441D+01  0.465213D+01
      2  -0.618521D+01 -0.440334D+01 -0.773241D+00 -0.975073D+01 -0.244861D+02
      3   0.145288D+02  0.889134D+00 -0.123080D+02  0.502632D+01  0.198339D+02
      4   0.194607D+02 -0.894858D+01 -0.483100D+01 -0.552742D+01 -0.108134D+02
      5   0.448303D+02 -0.142537D+02 -0.155120D+01 -0.119951D+02 -0.112102D+02
      6  -0.167576D+02 -0.101217D+01  0.477806D+01 -0.821577D+01 -0.549797D+02
               231           232           233           234           235 
      1  -0.573322D+01  0.166261D+01 -0.913053D+01 -0.492410D+01  0.212024D+02
      2  -0.331021D+02  0.237134D+01 -0.101382D+02 -0.918202D+01 -0.568807D+01
      3   0.388354D+02 -0.403395D+01  0.192687D+02  0.141061D+02 -0.155143D+02
      4  -0.782409D+00  0.356084D+00 -0.214617D+01 -0.343459D+01 -0.244868D+02
      5  -0.179032D+01  0.348860D+01 -0.425428D+01 -0.950209D+01 -0.443059D+02
      6   0.423986D+01 -0.214757D+01  0.932775D+01  0.419050D+02  0.176301D+02
               236           237           238           239           240 
      1  -0.289071D+01  0.392272D+01 -0.134646D+01  0.108537D+01  0.327334D+00
      2  -0.252798D+01  0.124085D+02 -0.157494D+01  0.467708D+01  0.590877D+01
      3   0.541869D+01 -0.163312D+02  0.292140D+01 -0.576245D+01 -0.623611D+01
      4   0.108040D+02  0.675937D+01  0.710011D+01 -0.410983D+01 -0.259654D+01
      5   0.128905D+02  0.156267D+02  0.533727D+01 -0.583568D+01 -0.346617D+01
      6  -0.132012D+02 -0.146074D+02 -0.651589D+01  0.683166D+01  0.274066D+01
               241           242           243           244           245 
      1   0.358265D+01  0.111587D+01  0.112976D+01  0.162810D+01 -0.259349D+01
      2   0.321453D+01 -0.117311D+01 -0.853510D+00  0.480149D+01  0.929233D+01
      3  -0.679718D+01  0.572478D-01 -0.276246D+00 -0.642959D+01 -0.669884D+01
      4  -0.209931D+00 -0.143885D-01 -0.303934D+01  0.539699D+01  0.113391D+02
      5   0.554642D+01 -0.125072D+01 -0.668652D+01  0.358070D+01  0.111858D+02
      6  -0.277224D+01 -0.107689D+01 -0.494476D+01  0.123419D+02  0.189415D+02
               246           247           248           249           250 
      1  -0.607985D+01 -0.310959D+01 -0.151411D+02 -0.105453D+02 -0.217339D+01
      2  -0.378353D+01  0.802530D+01  0.349593D+02  0.439430D+01 -0.200745D+01
      3   0.986338D+01 -0.491571D+01 -0.198182D+02  0.615100D+01  0.418084D+01
      4   0.461206D+01  0.932008D+01  0.114020D+02  0.338196D+01  0.774214D+00
      5   0.598716D+01  0.932915D+01  0.107477D+02  0.396093D+01  0.200144D+01
      6   0.897480D+01  0.110691D+02  0.556487D+02  0.230546D+02  0.291930D+01
               251           252           253           254           255 
      1  -0.374794D+01 -0.506316D+01 -0.190023D+02  0.927187D+01 -0.412525D+02
      2  -0.103521D+01  0.288758D+01  0.180555D+02 -0.255309D+02  0.520118D+02
      3   0.478315D+01  0.217557D+01  0.946787D+00  0.162590D+02 -0.107593D+02
      4   0.123253D+01  0.345803D+01 -0.121100D+02  0.105756D+02 -0.870040D+01
      5   0.206715D+01  0.564908D+01 -0.370093D+02  0.210212D+02 -0.186428D+02
      6   0.129319D+02  0.595936D+01 -0.118875D+02 -0.860868D+01 -0.387332D+02
               256           257           258           259           260 
      1   0.709149D+01 -0.255426D+01  0.275805D+02 -0.103625D+02  0.264383D+02
      2  -0.554117D+01  0.163779D+02 -0.224749D+02  0.118896D+02 -0.303290D+02
      3  -0.155032D+01 -0.138237D+02 -0.510562D+01 -0.152716D+01  0.389064D+01
      4   0.293361D+01 -0.184190D+01  0.405334D+01  0.133908D+01  0.565440D+01
      5   0.140258D+02 -0.450826D+01  0.683476D+01 -0.136380D+02  0.704150D+01
      6   0.988847D+01  0.120273D+02  0.299295D+02 -0.215949D+02  0.523375D+02
               261           262           263           264           265 
      1  -0.274323D+02  0.409309D+02 -0.140809D+02  0.279271D+02 -0.354989D+01
      2   0.618050D+02 -0.280059D+02  0.196541D+02 -0.431359D+02  0.315955D+01
      3  -0.343727D+02 -0.129250D+02 -0.557313D+01  0.152088D+02  0.390338D+00
      4  -0.718567D+01  0.975054D+01 -0.740174D+00  0.890697D+01  0.601655D+01
      5  -0.584517D+01  0.326183D+02 -0.946429D+01  0.280701D+02 -0.410799D+01
      6  -0.118235D+03  0.157470D+02  0.192752D+01  0.476913D+02  0.201319D+01
               266           267           268           269           270 
      1   0.324246D+01 -0.487000D+01 -0.990525D+00 -0.322072D+01  0.933674D+01
      2  -0.368837D+01  0.276045D+01 -0.488269D+01  0.520560D+01 -0.147650D+02
      3   0.445904D+00  0.210955D+01  0.587322D+01 -0.198487D+01  0.542828D+01
      4  -0.324610D+00  0.280942D+01 -0.611998D+00 -0.918727D+00  0.257214D+01
      5   0.307275D+01 -0.274637D+01  0.889568D+01  0.100896D+00  0.674517D+01
      6   0.548237D+01  0.137316D+02  0.469190D+01 -0.256151D+02  0.289309D+02
               271           272           273           274           275 
      1   0.121180D+02 -0.797358D-01  0.121042D+02  0.106014D+02 -0.137220D+03
      2   0.544648D+01  0.294119D+00 -0.145761D+01 -0.121341D+02  0.123562D+03
      3  -0.175645D+02 -0.214383D+00 -0.106465D+02  0.153267D+01  0.136579D+02
      4   0.287102D+01  0.215018D+02  0.170668D+02 -0.689126D+01 -0.188733D+02
      5  -0.169851D+01  0.132077D+02 -0.314694D+01  0.108829D+02  0.361667D+02
      6   0.144504D+02 -0.935646D+01  0.203989D+02  0.459061D+02 -0.587050D+03
               276           277           278           279           280 
      1   0.168952D+03 -0.254658D+01  0.477524D+02 -0.191800D+02  0.126359D+00
      2  -0.117475D+03  0.349811D+01 -0.390607D+02  0.337498D+02  0.227028D+01
      3  -0.514774D+02 -0.951531D+00 -0.869175D+01 -0.145698D+02 -0.239663D+01
      4   0.172996D+02  0.291243D+02 -0.709282D+00 -0.605402D+00  0.114453D+01
      5  -0.247166D+02 -0.179159D+02 -0.136171D+02  0.656350D+01  0.273804D+00
      6   0.460303D+03 -0.885804D+01  0.170856D+03 -0.931854D+02  0.291037D+01
               281           282           283           284           285 
      1  -0.370913D+00  0.726861D+01 -0.321659D+00 -0.150975D+02 -0.136152D+02
      2   0.226784D+01  0.106582D+01  0.140343D+01  0.470254D+02  0.286526D+02
      3  -0.189693D+01 -0.833443D+01 -0.108178D+01 -0.319279D+02 -0.150375D+02
      4   0.679560D+01 -0.170048D+01  0.755350D+01  0.367421D+01  0.253414D+00
      5   0.385005D+01  0.238361D+01  0.364192D+01 -0.127096D+01 -0.224435D-01
      6  -0.613304D+01 -0.600034D+00 -0.896538D+00  0.553856D+02  0.256476D+02
               286           287           288           289           290 
      1  -0.727242D+00 -0.348458D+01 -0.186827D+02  0.145847D+02 -0.100280D+02
      2   0.106346D+01  0.152085D+02  0.157559D+02  0.419687D+01  0.105753D+02
      3  -0.336217D+00 -0.117239D+02  0.292677D+01 -0.187815D+02 -0.547330D+00
      4   0.331555D+01  0.326429D+01  0.117625D+01  0.207121D+01  0.122769D+02
      5   0.227387D+01 -0.101659D+01  0.109967D+01  0.270468D+00 -0.252889D+01
      6  -0.154544D+01  0.492834D+02  0.248060D+01  0.149878D+02 -0.181809D+02
               291           292           293           294           295 
      1  -0.159773D+00 -0.270140D+01  0.609367D+02 -0.483695D+01  0.658105D+01
      2  -0.109501D+02  0.653233D+01 -0.729062D+02  0.865901D+02 -0.848016D+01
      3   0.111099D+02 -0.383093D+01  0.119696D+02 -0.817532D+02  0.189910D+01
      4   0.165537D+02 -0.150088D+02  0.108235D+02 -0.439928D+01 -0.111175D+02
      5   0.296192D+01 -0.139657D+01 -0.630554D+01  0.891482D+01  0.199969D+02
      6   0.228507D+02 -0.118893D+02  0.174588D+03 -0.105467D+03  0.189134D+02
               296           297           298           299           300 
      1  -0.621336D+02  0.608751D+02 -0.218212D+01 -0.777850D+01 -0.849791D+00
      2   0.774880D+02 -0.546602D+02  0.376328D+02  0.991795D+01  0.617323D+00
      3  -0.153544D+02 -0.621490D+01 -0.354507D+02 -0.213945D+01  0.232468D+00
      4  -0.947210D+01  0.636550D+01 -0.754388D+01  0.937813D+02 -0.221005D+02
      5   0.165496D+02 -0.970849D+01  0.107649D+01 -0.366003D+02  0.607034D+01
      6  -0.260038D+03  0.190048D+03 -0.374966D+02  0.123137D+01 -0.134727D+02
               301           302           303           304           305 
      1   0.269764D+01 -0.503677D+02  0.628372D+02 -0.101567D+02  0.329721D+02
      2  -0.172135D+01  0.653897D+02 -0.453913D+02 -0.158105D+01  0.765719D+02
      3  -0.976297D+00 -0.150220D+02 -0.174459D+02  0.117378D+02 -0.109544D+03
      4   0.332720D+02 -0.316058D+01  0.800014D+01  0.265180D+02 -0.396022D+01
      5  -0.104873D+02  0.520588D+01 -0.957765D+01 -0.303481D+02 -0.232553D+01
      6   0.126695D+02 -0.168056D+03  0.186365D+03 -0.150450D+02  0.771236D+02
               306           307           308           309           310 
      1  -0.460741D+02  0.712341D+00  0.454330D+01 -0.349055D+01  0.177614D+01
      2   0.431660D+02 -0.266112D+01 -0.635760D+01  0.187824D+01 -0.675512D+01
      3   0.290811D+01  0.194877D+01  0.181430D+01  0.161231D+01  0.497898D+01
      4  -0.112305D+02  0.502294D+00 -0.100491D+02  0.395562D+01  0.113512D+02
      5   0.148604D+02 -0.202304D+00  0.305614D+01  0.170694D+00 -0.209694D+01
      6  -0.220664D+03  0.398319D+01  0.677090D+01 -0.413936D+01  0.131900D+01
               311           312           313           314           315 
      1  -0.620186D+02  0.517817D+00  0.750249D-02 -0.844281D+01 -0.488316D+01
      2   0.162527D+03 -0.691395D+01 -0.805949D+00  0.376651D+02  0.723297D+01
      3  -0.100509D+03  0.639614D+01  0.798446D+00 -0.292223D+02 -0.234980D+01
      4  -0.100484D+02 -0.140141D+00  0.228535D+01 -0.164217D+00 -0.107693D+01
      5   0.737504D+00  0.418892D-01  0.118719D+01 -0.121521D+01  0.550240D+00
      6  -0.389427D+02  0.134591D+01 -0.121163D+01  0.113865D+02 -0.781628D+01
               316           317           318           319           320 
      1  -0.468633D+01 -0.637833D+01  0.448691D+01  0.704075D+00  0.466703D+01
      2  -0.603172D+01 -0.260596D+00 -0.458036D+01  0.976509D+01 -0.145177D+03
      3   0.107181D+02  0.663892D+01  0.934572D-01 -0.104692D+02  0.140510D+03
      4  -0.908113D+01  0.408024D+02 -0.425445D+02  0.502409D+01  0.854776D+01
      5   0.101438D+02 -0.356467D+02  0.566608D+02 -0.999338D+01 -0.894023D+01
      6  -0.555328D+02 -0.338706D+01  0.987814D+00  0.362492D+01  0.722898D+02
               321           322           323           324           325 
      1   0.399486D+02  0.650818D+01  0.266795D+02  0.189730D+02  0.866966D+00
      2   0.471374D+02  0.543703D+01 -0.154731D+03  0.217347D+02  0.713697D+00
      3  -0.870860D+02 -0.119452D+02  0.128052D+03 -0.407076D+02 -0.158066D+01
      4   0.566668D+01 -0.387213D+02  0.560187D+01  0.750452D+01  0.220613D-01
      5  -0.123028D+02  0.321080D+02 -0.384691D+00 -0.920802D+01  0.854458D-01
      6   0.248072D+03  0.535221D+01  0.982710D+02  0.766753D+02  0.409663D+01
               326           327           328           329           330 
      1   0.555071D+01 -0.550317D+01  0.259318D+01 -0.348070D+02  0.323878D+02
      2  -0.447686D-01  0.414799D+00 -0.133624D+01  0.213163D+02 -0.159714D+02
      3  -0.550594D+01  0.508838D+01 -0.125694D+01  0.134907D+02 -0.164164D+02
      4  -0.160457D+01  0.456630D+01  0.610148D+01 -0.534720D+01  0.473882D+01
      5   0.207809D+01 -0.501251D+01 -0.432869D+01  0.505452D+01 -0.537044D+01
      6   0.915056D+01 -0.119813D+02  0.610266D+01 -0.629515D+02  0.633573D+02
               331           332           333           334           335 
      1  -0.393675D+01  0.445930D+02 -0.604423D+02  0.394293D+01  0.366018D+00
      2  -0.108316D+01 -0.458093D+01 -0.119856D+02 -0.248271D+02 -0.169087D+02
      3   0.501991D+01 -0.400120D+02  0.724279D+02  0.208841D+02  0.165427D+02
      4  -0.692118D+01  0.599993D+01 -0.707590D+01 -0.190537D+01  0.169320D+02
      5   0.980938D+01 -0.809355D+01  0.113002D+02  0.706241D+01 -0.335148D+02
      6  -0.101379D+02  0.894010D+02 -0.116013D+03 -0.372624D+02  0.288703D+02
               336           337           338           339           340 
      1   0.313456D+01  0.353900D+01 -0.337911D+02 -0.340334D+02 -0.778807D-01
      2   0.274761D+01 -0.150718D+02  0.163865D+03 -0.107845D+03  0.630311D+01
      3  -0.588217D+01  0.115328D+02 -0.130074D+03  0.141878D+03 -0.622522D+01
      4  -0.299647D+02 -0.146968D+02 -0.105940D+02 -0.598405D+01 -0.150282D+01
      5   0.639618D+02  0.272982D+02  0.873250D+01  0.135729D+02  0.139783D+02
      6   0.197183D+02 -0.820880D+00 -0.139198D+03 -0.194530D+03 -0.114956D+02
               341           342           343           344           345 
      1   0.464644D+02  0.677256D+01  0.167829D+01  0.638437D+00  0.202019D+01
      2  -0.101072D+03 -0.998222D+01 -0.162901D+01 -0.172817D+00 -0.178066D+01
      3   0.546072D+02  0.320965D+01 -0.492836D-01 -0.465620D+00 -0.239536D+00
      4   0.993961D+01  0.509501D+01  0.554607D+00 -0.190398D+01  0.238612D+01
      5  -0.245338D+02 -0.768830D+01 -0.102121D+01  0.718912D+01 -0.619824D+01
      6   0.287684D+03  0.850665D+02  0.750671D+01 -0.108880D+01  0.738525D+00
               346           347           348           349           350 
      1  -0.122025D+00 -0.141558D+01 -0.424990D+01 -0.446661D+00  0.220508D+01
      2  -0.175641D+01 -0.354208D+01 -0.198366D+02 -0.300294D+01 -0.431843D+01
      3   0.187843D+01  0.495767D+01  0.240865D+02  0.344960D+01  0.211335D+01
      4   0.112600D+01  0.119774D+00  0.902808D+00 -0.786561D+00  0.592621D+00
      5   0.250523D+01  0.126574D+01  0.198555D+01  0.726017D+01 -0.692047D+00
      6   0.961402D+00 -0.598596D+01 -0.161996D+01 -0.163062D+01  0.123811D+02
               351 
      1  -0.186238D+02
      2  -0.433684D+02
      3   0.619922D+02
      4   0.393287D+00
      5   0.498374D+01
      6  -0.118910D+02
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Sep 13 07:25:37 2021, MaxMem=  8589934592 cpu:          340185.3 elap:           42530.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A)
                 (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B)
                 (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A)
                 (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
                 (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A)
                 (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A)
                 (B)
       Virtual   (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B)
                 (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B)
                 (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B)
                 (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B)
                 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
                 (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B)
                 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A)
                 (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A)
                 (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A)
                 (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A)
                 (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A)
                 (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A)
                 (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A)
                 (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A)
                 (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A)
                 (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A)
                 (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A)
                 (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B)
                 (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A)
                 (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B)
                 (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B)
                 (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B)
                 (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B)
                 (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B)
                 (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A)
                 (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B)
                 (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
                 (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B)
                 (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A)
                 (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A)
                 (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B)
                 (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A)
                 (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
                 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B)
                 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
                 (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A)
                 (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B)
                 (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B)
                 (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
                 (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B)
                 (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B)
                 (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B)
                 (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B)
                 (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
                 (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B)
                 (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B)
                 (A) (B) (B) (A) (A) (B) (B) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- -298.47155 -35.36059 -30.88057 -30.87829 -30.84937
 Alpha  occ. eigenvalues --  -14.13607 -14.13607 -14.10761 -14.10761 -10.05247
 Alpha  occ. eigenvalues --  -10.05247 -10.04662 -10.04655 -10.01270 -10.01269
 Alpha  occ. eigenvalues --  -10.01097 -10.01090 -10.00300 -10.00300 -10.00085
 Alpha  occ. eigenvalues --  -10.00085  -9.98269  -9.98269  -9.97106  -9.97106
 Alpha  occ. eigenvalues --   -3.92439  -2.57472  -2.56949  -2.51861  -1.01374
 Alpha  occ. eigenvalues --   -0.99868  -0.98019  -0.96376  -0.89866  -0.83527
 Alpha  occ. eigenvalues --   -0.82340  -0.79520  -0.79219  -0.77846  -0.75961
 Alpha  occ. eigenvalues --   -0.71764  -0.70406  -0.65744  -0.65740  -0.64148
 Alpha  occ. eigenvalues --   -0.62885  -0.61630  -0.59271  -0.58763  -0.57908
 Alpha  occ. eigenvalues --   -0.56878  -0.56602  -0.55321  -0.54002  -0.53563
 Alpha  occ. eigenvalues --   -0.50717  -0.49085  -0.49077  -0.48328  -0.47605
 Alpha  occ. eigenvalues --   -0.47471  -0.45571  -0.45019  -0.44405  -0.43901
 Alpha  occ. eigenvalues --   -0.43721  -0.43468  -0.43366  -0.42511  -0.42218
 Alpha  occ. eigenvalues --   -0.41061  -0.40336  -0.40171  -0.39690  -0.38454
 Alpha  occ. eigenvalues --   -0.36602  -0.36548  -0.32433  -0.31822  -0.31678
 Alpha  occ. eigenvalues --   -0.29243  -0.27681  -0.27355  -0.26074  -0.25597
 Alpha virt. eigenvalues --   -0.01507  -0.00192   0.00823   0.01675   0.02603
 Alpha virt. eigenvalues --    0.02718   0.03252   0.03874   0.04125   0.04486
 Alpha virt. eigenvalues --    0.04793   0.05274   0.05465   0.05774   0.06227
 Alpha virt. eigenvalues --    0.06306   0.07031   0.07230   0.07385   0.07927
 Alpha virt. eigenvalues --    0.08337   0.08605   0.09293   0.09510   0.10182
 Alpha virt. eigenvalues --    0.10313   0.10556   0.10700   0.10899   0.11251
 Alpha virt. eigenvalues --    0.11467   0.11521   0.11802   0.12224   0.12401
 Alpha virt. eigenvalues --    0.12865   0.13007   0.13050   0.13205   0.13235
 Alpha virt. eigenvalues --    0.13788   0.13915   0.14218   0.14479   0.14601
 Alpha virt. eigenvalues --    0.15053   0.15127   0.15342   0.15481   0.15732
 Alpha virt. eigenvalues --    0.16201   0.16526   0.16638   0.16737   0.17123
 Alpha virt. eigenvalues --    0.17525   0.17726   0.17736   0.17925   0.17938
 Alpha virt. eigenvalues --    0.18178   0.18576   0.18850   0.18949   0.19116
 Alpha virt. eigenvalues --    0.19254   0.19294   0.19718   0.20326   0.21008
 Alpha virt. eigenvalues --    0.21202   0.21519   0.22040   0.22229   0.22581
 Alpha virt. eigenvalues --    0.22740   0.22954   0.23386   0.23841   0.24163
 Alpha virt. eigenvalues --    0.24283   0.24310   0.24528   0.24939   0.25225
 Alpha virt. eigenvalues --    0.25304   0.25729   0.26346   0.26349   0.26625
 Alpha virt. eigenvalues --    0.26801   0.27289   0.27566   0.27608   0.28026
 Alpha virt. eigenvalues --    0.28278   0.28420   0.28701   0.28830   0.29118
 Alpha virt. eigenvalues --    0.29579   0.29746   0.29785   0.30350   0.30534
 Alpha virt. eigenvalues --    0.30749   0.31173   0.31354   0.31564   0.31878
 Alpha virt. eigenvalues --    0.31902   0.32281   0.32345   0.32802   0.32895
 Alpha virt. eigenvalues --    0.33050   0.33500   0.33524   0.33551   0.34164
 Alpha virt. eigenvalues --    0.34224   0.34845   0.35075   0.35606   0.35660
 Alpha virt. eigenvalues --    0.35773   0.36261   0.36358   0.36838   0.37198
 Alpha virt. eigenvalues --    0.37427   0.37495   0.37719   0.38058   0.38269
 Alpha virt. eigenvalues --    0.38650   0.39108   0.39274   0.39910   0.40368
 Alpha virt. eigenvalues --    0.40457   0.40593   0.41229   0.41404   0.41417
 Alpha virt. eigenvalues --    0.42144   0.42259   0.42836   0.43351   0.43560
 Alpha virt. eigenvalues --    0.44068   0.44709   0.44763   0.45408   0.45645
 Alpha virt. eigenvalues --    0.45742   0.46191   0.47006   0.47059   0.47278
 Alpha virt. eigenvalues --    0.47309   0.47905   0.48052   0.48442   0.48688
 Alpha virt. eigenvalues --    0.48851   0.49405   0.49755   0.50054   0.50288
 Alpha virt. eigenvalues --    0.50433   0.51187   0.51636   0.51972   0.52203
 Alpha virt. eigenvalues --    0.52568   0.52599   0.53545   0.53781   0.53952
 Alpha virt. eigenvalues --    0.54178   0.54300   0.54879   0.55413   0.55527
 Alpha virt. eigenvalues --    0.55894   0.56204   0.56679   0.56848   0.57328
 Alpha virt. eigenvalues --    0.57566   0.57843   0.57860   0.58408   0.58611
 Alpha virt. eigenvalues --    0.59474   0.59575   0.60086   0.60215   0.60654
 Alpha virt. eigenvalues --    0.60771   0.60915   0.61205   0.61225   0.62237
 Alpha virt. eigenvalues --    0.62785   0.62927   0.63388   0.64017   0.64360
 Alpha virt. eigenvalues --    0.64600   0.64922   0.65238   0.65606   0.65846
 Alpha virt. eigenvalues --    0.66145   0.66777   0.67074   0.67468   0.67488
 Alpha virt. eigenvalues --    0.67758   0.68275   0.68343   0.68600   0.69253
 Alpha virt. eigenvalues --    0.69483   0.70102   0.70126   0.70888   0.71354
 Alpha virt. eigenvalues --    0.71362   0.71739   0.72191   0.72269   0.72490
 Alpha virt. eigenvalues --    0.72833   0.73139   0.73949   0.74023   0.74653
 Alpha virt. eigenvalues --    0.74953   0.75310   0.75318   0.76031   0.76134
 Alpha virt. eigenvalues --    0.77367   0.77522   0.78102   0.78323   0.78346
 Alpha virt. eigenvalues --    0.78837   0.78950   0.79676   0.79899   0.80351
 Alpha virt. eigenvalues --    0.80865   0.80897   0.81410   0.81927   0.82469
 Alpha virt. eigenvalues --    0.82699   0.82800   0.82857   0.83228   0.83572
 Alpha virt. eigenvalues --    0.83934   0.84042   0.84612   0.85218   0.85465
 Alpha virt. eigenvalues --    0.86026   0.86187   0.86259   0.86693   0.87323
 Alpha virt. eigenvalues --    0.87788   0.88069   0.88304   0.89219   0.89379
 Alpha virt. eigenvalues --    0.90284   0.90321   0.90674   0.90846   0.91365
 Alpha virt. eigenvalues --    0.91929   0.92062   0.93308   0.93475   0.93696
 Alpha virt. eigenvalues --    0.94004   0.94317   0.94776   0.95465   0.95488
 Alpha virt. eigenvalues --    0.96037   0.96514   0.96725   0.97840   0.98476
 Alpha virt. eigenvalues --    0.98864   0.99766   1.00035   1.00484   1.01907
 Alpha virt. eigenvalues --    1.03350   1.03479   1.04282   1.05201   1.05543
 Alpha virt. eigenvalues --    1.05745   1.06566   1.07043   1.07102   1.08538
 Alpha virt. eigenvalues --    1.08894   1.09472   1.10165   1.11429   1.11497
 Alpha virt. eigenvalues --    1.12870   1.13232   1.13416   1.13972   1.15782
 Alpha virt. eigenvalues --    1.15972   1.16959   1.17273   1.17858   1.19403
 Alpha virt. eigenvalues --    1.20182   1.20668   1.21000   1.21746   1.22571
 Alpha virt. eigenvalues --    1.22612   1.22929   1.24349   1.24638   1.25327
 Alpha virt. eigenvalues --    1.25404   1.25840   1.26826   1.27870   1.29365
 Alpha virt. eigenvalues --    1.30144   1.30168   1.31375   1.32131   1.33695
 Alpha virt. eigenvalues --    1.34628   1.34724   1.36203   1.37086   1.37789
 Alpha virt. eigenvalues --    1.38183   1.39260   1.40531   1.41051   1.41110
 Alpha virt. eigenvalues --    1.41760   1.43254   1.43907   1.44238   1.44764
 Alpha virt. eigenvalues --    1.44894   1.46701   1.47817   1.48644   1.48955
 Alpha virt. eigenvalues --    1.50046   1.50088   1.50852   1.51726   1.52683
 Alpha virt. eigenvalues --    1.53893   1.54286   1.54646   1.55617   1.55919
 Alpha virt. eigenvalues --    1.56165   1.57834   1.58272   1.58311   1.58889
 Alpha virt. eigenvalues --    1.59212   1.60226   1.61586   1.61967   1.62349
 Alpha virt. eigenvalues --    1.62983   1.63816   1.63924   1.65857   1.66264
 Alpha virt. eigenvalues --    1.66360   1.66831   1.67071   1.67396   1.67705
 Alpha virt. eigenvalues --    1.68361   1.69206   1.70403   1.71073   1.71189
 Alpha virt. eigenvalues --    1.71583   1.72290   1.73518   1.73559   1.74069
 Alpha virt. eigenvalues --    1.74259   1.75037   1.75649   1.76695   1.77091
 Alpha virt. eigenvalues --    1.77515   1.78269   1.79173   1.79489   1.80610
 Alpha virt. eigenvalues --    1.81668   1.81934   1.82885   1.82893   1.83496
 Alpha virt. eigenvalues --    1.83677   1.84151   1.85565   1.85615   1.86117
 Alpha virt. eigenvalues --    1.86263   1.87406   1.87452   1.90700   1.91136
 Alpha virt. eigenvalues --    1.91578   1.91922   1.92134   1.92410   1.92691
 Alpha virt. eigenvalues --    1.92823   1.93823   1.94616   1.95689   1.96327
 Alpha virt. eigenvalues --    1.96636   1.97578   1.97786   1.98542   1.98594
 Alpha virt. eigenvalues --    1.99687   2.00001   2.01069   2.01667   2.02115
 Alpha virt. eigenvalues --    2.02443   2.03169   2.03801   2.04127   2.04286
 Alpha virt. eigenvalues --    2.05208   2.06215   2.06720   2.08348   2.09163
 Alpha virt. eigenvalues --    2.09273   2.09838   2.09888   2.10301   2.11558
 Alpha virt. eigenvalues --    2.11887   2.13189   2.13952   2.14630   2.15444
 Alpha virt. eigenvalues --    2.16494   2.16505   2.18618   2.18831   2.19222
 Alpha virt. eigenvalues --    2.20379   2.21151   2.21185   2.23506   2.23940
 Alpha virt. eigenvalues --    2.25832   2.27705   2.27913   2.29610   2.30953
 Alpha virt. eigenvalues --    2.31956   2.32072   2.34361   2.35446   2.36141
 Alpha virt. eigenvalues --    2.36290   2.36772   2.36944   2.37805   2.37872
 Alpha virt. eigenvalues --    2.40143   2.40392   2.41342   2.42828   2.43580
 Alpha virt. eigenvalues --    2.44485   2.46162   2.46380   2.48378   2.49441
 Alpha virt. eigenvalues --    2.50389   2.52385   2.52766   2.54315   2.55512
 Alpha virt. eigenvalues --    2.55874   2.55985   2.57891   2.57929   2.58881
 Alpha virt. eigenvalues --    2.59758   2.60717   2.61376   2.62461   2.63122
 Alpha virt. eigenvalues --    2.63722   2.64461   2.65690   2.65973   2.66116
 Alpha virt. eigenvalues --    2.67087   2.67366   2.69610   2.70140   2.71082
 Alpha virt. eigenvalues --    2.71435   2.72116   2.72838   2.73239   2.75716
 Alpha virt. eigenvalues --    2.77217   2.77300   2.78820   2.78853   2.81527
 Alpha virt. eigenvalues --    2.82396   2.84403   2.85223   2.86842   2.87467
 Alpha virt. eigenvalues --    2.88922   2.91523   2.91757   2.95729   2.95877
 Alpha virt. eigenvalues --    2.97975   2.99409   3.01551   3.02770   3.05560
 Alpha virt. eigenvalues --    3.07221   3.10522   3.11290   3.12550   3.15540
 Alpha virt. eigenvalues --    3.17989   3.23052   3.25175   3.29711   3.31468
 Alpha virt. eigenvalues --    3.32518   3.36721   3.41902   3.42371   3.46679
 Alpha virt. eigenvalues --    3.53777   3.55277   3.61243   3.64084   3.69583
 Alpha virt. eigenvalues --    3.82190   3.85672   4.02376   4.06113   4.10055
 Alpha virt. eigenvalues --    4.18959   4.22336   4.34835   4.50008   5.30166
 Alpha virt. eigenvalues --    5.43041   5.50212   5.57777   5.65750   5.98369
 Alpha virt. eigenvalues --    6.12295
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  Ni  68.989450  -1.353194   0.139747   0.139747  -1.353194  -6.562826
     2  N   -1.353194   8.558480  -0.966067   0.270396  -0.162014   0.492794
     3  N    0.139747  -0.966067  12.359545  -0.836878   0.270396   0.081189
     4  N    0.139747   0.270396  -0.836878  12.359545  -0.966067   0.391183
     5  N   -1.353194  -0.162014   0.270396  -0.966067   8.558480  -0.115536
     6  C   -6.562826   0.492794   0.081189   0.391183  -0.115536  19.629295
     7  H    0.520503  -0.245831  -0.107033   0.013546  -0.022792  -0.785469
     8  C    2.666863  -0.049963  -0.246791  -0.098452   0.155531  -8.712919
     9  H   -0.110921  -0.128339   0.005404  -0.002567  -0.001045   0.548536
    10  C   -3.481478  -0.422239   0.100649   0.020690  -0.007404   6.764501
    11  H    0.272448   0.114555  -0.068405   0.004408   0.000400  -0.524573
    12  C    2.041879   0.366839   0.620253   0.212000  -0.178328  -4.727613
    13  C   -7.886116   0.388293  -1.909242  -1.387128   0.613795  -2.415814
    14  H   -0.343648  -0.075616   0.072098  -0.022643  -0.012312   0.089800
    15  C   -5.464213  -0.586180  -5.559640   2.655000   0.166495   0.150794
    16  H   -0.013738  -0.031929  -0.075230  -0.687704  -0.044401   0.007203
    17  C    0.134461   0.084715   1.002968   0.498786  -0.044854   0.045699
    18  H    0.016013  -0.015868   0.095384  -0.052025   0.001253  -0.003261
    19  H   -0.051840  -0.004866  -0.552172   0.000630  -0.006950   0.004212
    20  C   -0.301979  -0.001072   0.208269   0.113042  -0.003604  -0.003072
    21  H    0.053225   0.001478  -0.010100   0.022563  -0.002498   0.001013
    22  H    0.002653  -0.000430  -0.019224  -0.010809   0.000020  -0.000233
    23  C   -0.301979  -0.003604   0.113042   0.208269  -0.001072  -0.003520
    24  H    0.002653   0.000020  -0.010809  -0.019224  -0.000430   0.000100
    25  H    0.053225  -0.002498   0.022563  -0.010100   0.001478  -0.001557
    26  C    0.134461  -0.044854   0.498786   1.002968   0.084715  -0.013977
    27  H   -0.051840  -0.006950   0.000630  -0.552172  -0.004866  -0.001776
    28  H    0.016013   0.001253  -0.052025   0.095384  -0.015868  -0.001771
    29  C   -5.464213   0.166495   2.655000  -5.559640  -0.586180   0.209489
    30  H   -0.013738  -0.044401  -0.687704  -0.075230  -0.031929   0.003567
    31  C   -7.886116   0.613795  -1.387128  -1.909242   0.388293   0.262554
    32  H   -0.343648  -0.012312  -0.022643   0.072098  -0.075616   0.019531
    33  C    2.041879  -0.178328   0.212000   0.620253   0.366839  -0.180255
    34  C   -3.481478  -0.007404   0.020690   0.100649  -0.422239   0.068918
    35  H    0.272448   0.000400   0.004408  -0.068405   0.114555  -0.002846
    36  C    2.666863   0.155531  -0.098452  -0.246791  -0.049963  -0.010483
    37  H   -0.110921  -0.001045  -0.002567   0.005404  -0.128339   0.024493
    38  C   -6.562826  -0.115536   0.391183   0.081189   0.492794   0.780109
    39  H    0.520503  -0.022792   0.013546  -0.107033  -0.245831  -0.198238
               7          8          9         10         11         12
     1  Ni   0.520503   2.666863  -0.110921  -3.481478   0.272448   2.041879
     2  N   -0.245831  -0.049963  -0.128339  -0.422239   0.114555   0.366839
     3  N   -0.107033  -0.246791   0.005404   0.100649  -0.068405   0.620253
     4  N    0.013546  -0.098452  -0.002567   0.020690   0.004408   0.212000
     5  N   -0.022792   0.155531  -0.001045  -0.007404   0.000400  -0.178328
     6  C   -0.785469  -8.712919   0.548536   6.764501  -0.524573  -4.727613
     7  H    3.170862   0.087786  -0.071163  -0.275927  -0.030311  -0.013877
     8  C    0.087786  14.984045  -1.190396  -6.372326   0.564463   3.549579
     9  H   -0.071163  -1.190396   2.102821   0.408060  -0.023843   0.054012
    10  C   -0.275927  -6.372326   0.408060  21.910932  -2.166720 -11.604558
    11  H   -0.030311   0.564463  -0.023843  -2.166720   2.259904   1.541104
    12  C   -0.013877   3.549579   0.054012 -11.604558   1.541104  24.821195
    13  C   -0.189910   0.669639   0.041328  -0.185596  -0.185128 -10.884061
    14  H    0.021938   0.044502  -0.002196  -0.370250  -0.026081   1.059689
    15  C    0.027581  -0.200858  -0.006483   0.066746  -0.039467   0.871003
    16  H   -0.001635  -0.011717   0.000353  -0.019442  -0.002781  -0.090236
    17  C    0.002471   0.001331  -0.000525   0.077853   0.004977  -0.038597
    18  H   -0.000990  -0.007828  -0.000071   0.058179  -0.000815  -0.149358
    19  H    0.000238  -0.005480  -0.000038   0.007471  -0.000070  -0.076252
    20  C    0.000420   0.007330   0.000056  -0.021333  -0.000059   0.091642
    21  H    0.000144   0.000265  -0.000025   0.000589   0.000213   0.018474
    22  H    0.000017   0.000270   0.000006  -0.002697  -0.000206  -0.002465
    23  C   -0.000857   0.000307   0.000053  -0.001006  -0.000826  -0.051354
    24  H    0.000010  -0.000034  -0.000001  -0.000155  -0.000014  -0.001464
    25  H   -0.000287   0.000358   0.000010   0.001337  -0.000014   0.000775
    26  C   -0.000452   0.006895   0.000107   0.000776  -0.000196   0.125372
    27  H   -0.000333   0.000474  -0.000003   0.001138  -0.000043  -0.007709
    28  H    0.000296   0.001508   0.000037  -0.002245  -0.000078   0.008318
    29  C   -0.023731   0.038177   0.001489  -0.269026  -0.002930  -1.292901
    30  H   -0.001146  -0.007150   0.000008  -0.010700  -0.000179  -0.024313
    31  C    0.057154  -0.277474  -0.006359   0.251800   0.005402   0.479417
    32  H   -0.006096  -0.008348  -0.000208   0.009524   0.000180  -0.025495
    33  C    0.090069   0.171414  -0.002193  -0.070095   0.000551  -0.432791
    34  C   -0.013537   0.104617   0.003318  -0.059394  -0.001762  -0.070095
    35  H    0.000786   0.002829   0.000083  -0.001762  -0.000053   0.000551
    36  C    0.029946  -0.310619  -0.006624   0.104617   0.002829   0.171414
    37  H    0.000881  -0.006624  -0.000137   0.003318   0.000083  -0.002193
    38  C   -0.198238  -0.010483   0.024493   0.068918  -0.002846  -0.180255
    39  H   -0.239492   0.029946   0.000881  -0.013537   0.000786   0.090069
              13         14         15         16         17         18
     1  Ni  -7.886116  -0.343648  -5.464213  -0.013738   0.134461   0.016013
     2  N    0.388293  -0.075616  -0.586180  -0.031929   0.084715  -0.015868
     3  N   -1.909242   0.072098  -5.559640  -0.075230   1.002968   0.095384
     4  N   -1.387128  -0.022643   2.655000  -0.687704   0.498786  -0.052025
     5  N    0.613795  -0.012312   0.166495  -0.044401  -0.044854   0.001253
     6  C   -2.415814   0.089800   0.150794   0.007203   0.045699  -0.003261
     7  H   -0.189910   0.021938   0.027581  -0.001635   0.002471  -0.000990
     8  C    0.669639   0.044502  -0.200858  -0.011717   0.001331  -0.007828
     9  H    0.041328  -0.002196  -0.006483   0.000353  -0.000525  -0.000071
    10  C   -0.185596  -0.370250   0.066746  -0.019442   0.077853   0.058179
    11  H   -0.185128  -0.026081  -0.039467  -0.002781   0.004977  -0.000815
    12  C  -10.884061   1.059689   0.871003  -0.090236  -0.038597  -0.149358
    13  C   30.998026  -2.348363  -1.283464   0.143013  -0.767850   0.315019
    14  H   -2.348363   3.330507   0.610971   0.034715  -0.018990  -0.175679
    15  C   -1.283464   0.610971  33.431642  -1.792034  -2.637164  -0.285507
    16  H    0.143013   0.034715  -1.792034   3.316272  -0.159649  -0.148926
    17  C   -0.767850  -0.018990  -2.637164  -0.159649   7.984907  -0.767844
    18  H    0.315019  -0.175679  -0.285507  -0.148926  -0.767844   2.735328
    19  H    0.173572  -0.025192   1.135267   0.179118  -0.369077  -0.599062
    20  C   -0.330380   0.000763  -0.951244  -0.122499   0.354078   0.001315
    21  H   -0.078373   0.000780   0.086624  -0.006949  -0.004689  -0.201244
    22  H    0.013539   0.012224   0.233776   0.019074   0.144476  -0.040793
    23  C    0.275242   0.021395   0.058186   0.045333  -0.133318   0.063046
    24  H    0.005498  -0.002496   0.042324   0.003696   0.028558   0.012104
    25  H    0.006345  -0.000797  -0.229020  -0.016398   0.054024   0.019125
    26  C   -0.163019  -0.006650  -0.348342  -0.291651  -0.073098   0.086377
    27  H    0.017415   0.002244  -0.587599   0.081129  -0.079430   0.023673
    28  H   -0.023285   0.002079   0.503872   0.027126   0.086377  -0.015563
    29  C    1.510152   0.113771 -15.777325   1.242133  -0.348342   0.503872
    30  H   -0.001263   0.011805   1.242133   0.273310  -0.291651   0.027126
    31  C   -0.551604  -0.013473   1.510152  -0.001263  -0.163019  -0.023285
    32  H   -0.013473  -0.003340   0.113771   0.011805  -0.006650   0.002079
    33  C    0.479417  -0.025495  -1.292901  -0.024313   0.125372   0.008318
    34  C    0.251800   0.009524  -0.269026  -0.010700   0.000776  -0.002245
    35  H    0.005402   0.000180  -0.002930  -0.000179  -0.000196  -0.000078
    36  C   -0.277474  -0.008348   0.038177  -0.007150   0.006895   0.001508
    37  H   -0.006359  -0.000208   0.001489   0.000008   0.000107   0.000037
    38  C    0.262554   0.019531   0.209489   0.003567  -0.013977  -0.001771
    39  H    0.057154  -0.006096  -0.023731  -0.001146  -0.000452   0.000296
              19         20         21         22         23         24
     1  Ni  -0.051840  -0.301979   0.053225   0.002653  -0.301979   0.002653
     2  N   -0.004866  -0.001072   0.001478  -0.000430  -0.003604   0.000020
     3  N   -0.552172   0.208269  -0.010100  -0.019224   0.113042  -0.010809
     4  N    0.000630   0.113042   0.022563  -0.010809   0.208269  -0.019224
     5  N   -0.006950  -0.003604  -0.002498   0.000020  -0.001072  -0.000430
     6  C    0.004212  -0.003072   0.001013  -0.000233  -0.003520   0.000100
     7  H    0.000238   0.000420   0.000144   0.000017  -0.000857   0.000010
     8  C   -0.005480   0.007330   0.000265   0.000270   0.000307  -0.000034
     9  H   -0.000038   0.000056  -0.000025   0.000006   0.000053  -0.000001
    10  C    0.007471  -0.021333   0.000589  -0.002697  -0.001006  -0.000155
    11  H   -0.000070  -0.000059   0.000213  -0.000206  -0.000826  -0.000014
    12  C   -0.076252   0.091642   0.018474  -0.002465  -0.051354  -0.001464
    13  C    0.173572  -0.330380  -0.078373   0.013539   0.275242   0.005498
    14  H   -0.025192   0.000763   0.000780   0.012224   0.021395  -0.002496
    15  C    1.135267  -0.951244   0.086624   0.233776   0.058186   0.042324
    16  H    0.179118  -0.122499  -0.006949   0.019074   0.045333   0.003696
    17  C   -0.369077   0.354078  -0.004689   0.144476  -0.133318   0.028558
    18  H   -0.599062   0.001315  -0.201244  -0.040793   0.063046   0.012104
    19  H    2.361495  -0.120063   0.106117  -0.146031  -0.000068   0.006932
    20  C   -0.120063   6.382730   0.035044  -0.532011   0.007908   0.172572
    21  H    0.106117   0.035044   2.040932  -0.445053  -0.068981  -0.158875
    22  H   -0.146031  -0.532011  -0.445053   2.039662   0.172572  -0.006231
    23  C   -0.000068   0.007908  -0.068981   0.172572   6.382730  -0.532011
    24  H    0.006932   0.172572  -0.158875  -0.006231  -0.532011   2.039662
    25  H   -0.026812  -0.068981   0.122069  -0.158875   0.035044  -0.445053
    26  C   -0.079430  -0.133318   0.054024   0.028558   0.354078   0.144476
    27  H   -0.028728  -0.000068  -0.026812   0.006932  -0.120063  -0.146031
    28  H    0.023673   0.063046   0.019125   0.012104   0.001315  -0.040793
    29  C   -0.587599   0.058186  -0.229020   0.042324  -0.951244   0.233776
    30  H    0.081129   0.045333  -0.016398   0.003696  -0.122499   0.019074
    31  C    0.017415   0.275242   0.006345   0.005498  -0.330380   0.013539
    32  H    0.002244   0.021395  -0.000797  -0.002496   0.000763   0.012224
    33  C   -0.007709  -0.051354   0.000775  -0.001464   0.091642  -0.002465
    34  C    0.001138  -0.001006   0.001337  -0.000155  -0.021333  -0.002697
    35  H   -0.000043  -0.000826  -0.000014  -0.000014  -0.000059  -0.000206
    36  C    0.000474   0.000307   0.000358  -0.000034   0.007330   0.000270
    37  H   -0.000003   0.000053   0.000010  -0.000001   0.000056   0.000006
    38  C   -0.001776  -0.003520  -0.001557   0.000100  -0.003072  -0.000233
    39  H   -0.000333  -0.000857  -0.000287   0.000010   0.000420   0.000017
              25         26         27         28         29         30
     1  Ni   0.053225   0.134461  -0.051840   0.016013  -5.464213  -0.013738
     2  N   -0.002498  -0.044854  -0.006950   0.001253   0.166495  -0.044401
     3  N    0.022563   0.498786   0.000630  -0.052025   2.655000  -0.687704
     4  N   -0.010100   1.002968  -0.552172   0.095384  -5.559640  -0.075230
     5  N    0.001478   0.084715  -0.004866  -0.015868  -0.586180  -0.031929
     6  C   -0.001557  -0.013977  -0.001776  -0.001771   0.209489   0.003567
     7  H   -0.000287  -0.000452  -0.000333   0.000296  -0.023731  -0.001146
     8  C    0.000358   0.006895   0.000474   0.001508   0.038177  -0.007150
     9  H    0.000010   0.000107  -0.000003   0.000037   0.001489   0.000008
    10  C    0.001337   0.000776   0.001138  -0.002245  -0.269026  -0.010700
    11  H   -0.000014  -0.000196  -0.000043  -0.000078  -0.002930  -0.000179
    12  C    0.000775   0.125372  -0.007709   0.008318  -1.292901  -0.024313
    13  C    0.006345  -0.163019   0.017415  -0.023285   1.510152  -0.001263
    14  H   -0.000797  -0.006650   0.002244   0.002079   0.113771   0.011805
    15  C   -0.229020  -0.348342  -0.587599   0.503872 -15.777325   1.242133
    16  H   -0.016398  -0.291651   0.081129   0.027126   1.242133   0.273310
    17  C    0.054024  -0.073098  -0.079430   0.086377  -0.348342  -0.291651
    18  H    0.019125   0.086377   0.023673  -0.015563   0.503872   0.027126
    19  H   -0.026812  -0.079430  -0.028728   0.023673  -0.587599   0.081129
    20  C   -0.068981  -0.133318  -0.000068   0.063046   0.058186   0.045333
    21  H    0.122069   0.054024  -0.026812   0.019125  -0.229020  -0.016398
    22  H   -0.158875   0.028558   0.006932   0.012104   0.042324   0.003696
    23  C    0.035044   0.354078  -0.120063   0.001315  -0.951244  -0.122499
    24  H   -0.445053   0.144476  -0.146031  -0.040793   0.233776   0.019074
    25  H    2.040932  -0.004689   0.106117  -0.201244   0.086624  -0.006949
    26  C   -0.004689   7.984907  -0.369077  -0.767844  -2.637164  -0.159649
    27  H    0.106117  -0.369077   2.361495  -0.599062   1.135267   0.179118
    28  H   -0.201244  -0.767844  -0.599062   2.735328  -0.285507  -0.148926
    29  C    0.086624  -2.637164   1.135267  -0.285507  33.431642  -1.792034
    30  H   -0.006949  -0.159649   0.179118  -0.148926  -1.792034   3.316272
    31  C   -0.078373  -0.767850   0.173572   0.315019  -1.283464   0.143013
    32  H    0.000780  -0.018990  -0.025192  -0.175679   0.610971   0.034715
    33  C    0.018474  -0.038597  -0.076252  -0.149358   0.871003  -0.090236
    34  C    0.000589   0.077853   0.007471   0.058179   0.066746  -0.019442
    35  H    0.000213   0.004977  -0.000070  -0.000815  -0.039467  -0.002781
    36  C    0.000265   0.001331  -0.005480  -0.007828  -0.200858  -0.011717
    37  H   -0.000025  -0.000525  -0.000038  -0.000071  -0.006483   0.000353
    38  C    0.001013   0.045699   0.004212  -0.003261   0.150794   0.007203
    39  H    0.000144   0.002471   0.000238  -0.000990   0.027581  -0.001635
              31         32         33         34         35         36
     1  Ni  -7.886116  -0.343648   2.041879  -3.481478   0.272448   2.666863
     2  N    0.613795  -0.012312  -0.178328  -0.007404   0.000400   0.155531
     3  N   -1.387128  -0.022643   0.212000   0.020690   0.004408  -0.098452
     4  N   -1.909242   0.072098   0.620253   0.100649  -0.068405  -0.246791
     5  N    0.388293  -0.075616   0.366839  -0.422239   0.114555  -0.049963
     6  C    0.262554   0.019531  -0.180255   0.068918  -0.002846  -0.010483
     7  H    0.057154  -0.006096   0.090069  -0.013537   0.000786   0.029946
     8  C   -0.277474  -0.008348   0.171414   0.104617   0.002829  -0.310619
     9  H   -0.006359  -0.000208  -0.002193   0.003318   0.000083  -0.006624
    10  C    0.251800   0.009524  -0.070095  -0.059394  -0.001762   0.104617
    11  H    0.005402   0.000180   0.000551  -0.001762  -0.000053   0.002829
    12  C    0.479417  -0.025495  -0.432791  -0.070095   0.000551   0.171414
    13  C   -0.551604  -0.013473   0.479417   0.251800   0.005402  -0.277474
    14  H   -0.013473  -0.003340  -0.025495   0.009524   0.000180  -0.008348
    15  C    1.510152   0.113771  -1.292901  -0.269026  -0.002930   0.038177
    16  H   -0.001263   0.011805  -0.024313  -0.010700  -0.000179  -0.007150
    17  C   -0.163019  -0.006650   0.125372   0.000776  -0.000196   0.006895
    18  H   -0.023285   0.002079   0.008318  -0.002245  -0.000078   0.001508
    19  H    0.017415   0.002244  -0.007709   0.001138  -0.000043   0.000474
    20  C    0.275242   0.021395  -0.051354  -0.001006  -0.000826   0.000307
    21  H    0.006345  -0.000797   0.000775   0.001337  -0.000014   0.000358
    22  H    0.005498  -0.002496  -0.001464  -0.000155  -0.000014  -0.000034
    23  C   -0.330380   0.000763   0.091642  -0.021333  -0.000059   0.007330
    24  H    0.013539   0.012224  -0.002465  -0.002697  -0.000206   0.000270
    25  H   -0.078373   0.000780   0.018474   0.000589   0.000213   0.000265
    26  C   -0.767850  -0.018990  -0.038597   0.077853   0.004977   0.001331
    27  H    0.173572  -0.025192  -0.076252   0.007471  -0.000070  -0.005480
    28  H    0.315019  -0.175679  -0.149358   0.058179  -0.000815  -0.007828
    29  C   -1.283464   0.610971   0.871003   0.066746  -0.039467  -0.200858
    30  H    0.143013   0.034715  -0.090236  -0.019442  -0.002781  -0.011717
    31  C   30.998026  -2.348363 -10.884061  -0.185596  -0.185128   0.669639
    32  H   -2.348363   3.330507   1.059689  -0.370250  -0.026081   0.044502
    33  C  -10.884061   1.059689  24.821195 -11.604558   1.541104   3.549579
    34  C   -0.185596  -0.370250 -11.604558  21.910932  -2.166720  -6.372326
    35  H   -0.185128  -0.026081   1.541104  -2.166720   2.259904   0.564463
    36  C    0.669639   0.044502   3.549579  -6.372326   0.564463  14.984045
    37  H    0.041328  -0.002196   0.054012   0.408060  -0.023843  -1.190396
    38  C   -2.415814   0.089800  -4.727613   6.764501  -0.524573  -8.712919
    39  H   -0.189910   0.021938  -0.013877  -0.275927  -0.030311   0.087786
              37         38         39
     1  Ni  -0.110921  -6.562826   0.520503
     2  N   -0.001045  -0.115536  -0.022792
     3  N   -0.002567   0.391183   0.013546
     4  N    0.005404   0.081189  -0.107033
     5  N   -0.128339   0.492794  -0.245831
     6  C    0.024493   0.780109  -0.198238
     7  H    0.000881  -0.198238  -0.239492
     8  C   -0.006624  -0.010483   0.029946
     9  H   -0.000137   0.024493   0.000881
    10  C    0.003318   0.068918  -0.013537
    11  H    0.000083  -0.002846   0.000786
    12  C   -0.002193  -0.180255   0.090069
    13  C   -0.006359   0.262554   0.057154
    14  H   -0.000208   0.019531  -0.006096
    15  C    0.001489   0.209489  -0.023731
    16  H    0.000008   0.003567  -0.001146
    17  C    0.000107  -0.013977  -0.000452
    18  H    0.000037  -0.001771   0.000296
    19  H   -0.000003  -0.001776  -0.000333
    20  C    0.000053  -0.003520  -0.000857
    21  H    0.000010  -0.001557  -0.000287
    22  H   -0.000001   0.000100   0.000010
    23  C    0.000056  -0.003072   0.000420
    24  H    0.000006  -0.000233   0.000017
    25  H   -0.000025   0.001013   0.000144
    26  C   -0.000525   0.045699   0.002471
    27  H   -0.000038   0.004212   0.000238
    28  H   -0.000071  -0.003261  -0.000990
    29  C   -0.006483   0.150794   0.027581
    30  H    0.000353   0.007203  -0.001635
    31  C    0.041328  -2.415814  -0.189910
    32  H   -0.002196   0.089800   0.021938
    33  C    0.054012  -4.727613  -0.013877
    34  C    0.408060   6.764501  -0.275927
    35  H   -0.023843  -0.524573  -0.030311
    36  C   -1.190396  -8.712919   0.087786
    37  H    2.102821   0.548536  -0.071163
    38  C    0.548536  19.629295  -0.785469
    39  H   -0.071163  -0.785469   3.170862
 Mulliken charges:
               1
     1  Ni  -1.545128
     2  N    0.268289
     3  N    0.724361
     4  N    0.724361
     5  N    0.268289
     6  C    0.690757
     7  H   -0.795541
     8  C    0.429332
     9  H   -0.637921
    10  C    1.500790
    11  H   -0.694901
    12  C   -0.269670
    13  C    0.660700
    14  H   -0.970644
    15  C    0.181635
    16  H   -0.826187
    17  C    1.280539
    18  H   -0.477841
    19  H   -0.411530
    20  C    0.808516
    21  H   -0.319831
    22  H   -0.368290
    23  C    0.808516
    24  H   -0.368290
    25  H   -0.319831
    26  C    1.280539
    27  H   -0.411530
    28  H   -0.477841
    29  C    0.181635
    30  H   -0.826187
    31  C    0.660700
    32  H   -0.970644
    33  C   -0.269670
    34  C    1.500790
    35  H   -0.694901
    36  C    0.429332
    37  H   -0.637921
    38  C    0.690757
    39  H   -0.795541
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Ni  -1.545128
     2  N    0.268289
     3  N    0.724361
     4  N    0.724361
     5  N    0.268289
     6  C   -0.104784
     8  C   -0.208589
    10  C    0.805889
    12  C   -0.269670
    13  C   -0.309943
    15  C   -0.644553
    17  C    0.391168
    20  C    0.120396
    23  C    0.120396
    26  C    0.391168
    29  C   -0.644553
    31  C   -0.309943
    33  C   -0.269670
    34  C    0.805889
    36  C   -0.208589
    38  C   -0.104784
 Electronic spatial extent (au):  <R**2>=           6521.5637
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=              0.0000    Z=             -6.0555  Tot=              6.0555
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -137.7462   YY=           -126.0840   ZZ=           -117.9564
   XY=              0.7995   XZ=              0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -10.4839   YY=              1.1782   ZZ=              9.3058
   XY=              0.7995   XZ=              0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=             -0.0000  ZZZ=             -8.1070  XYY=              0.0000
  XXY=             -0.0000  XXZ=            -16.7014  XZZ=              0.0000  YZZ=             -0.0000
  YYZ=            -25.6904  XYZ=             -3.0412
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -231.3388 YYYY=          -3582.1190 ZZZZ=          -4812.8815 XXXY=             85.1688
 XXXZ=              0.0000 YYYX=             63.9903 YYYZ=             -0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=           -749.9839 XXZZ=           -934.7794 YYZZ=          -1462.1023
 XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=             11.5498
 N-N= 2.160849898014D+03 E-N=-9.871534057518D+03  KE= 2.339405717322D+03
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Sep 13 07:25:39 2021, MaxMem=  8589934592 cpu:               8.4 elap:               1.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 5.76065056D-15 1.49669348D-13-2.19508104D+00
 Polarizability= 1.33441883D+02-8.65866184D+00 2.96385123D+02
                 1.57724135D-08 9.90178768D-07 3.31180958D+02
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 2      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 3      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 4     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 5     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0017   -0.0000       -6.8415   -6.8287
 2     -0.0001    0.0000        0.0024    0.0000      118.8289  118.8385
 3      6.8259    6.8287     -125.2822 -125.2801        0.0016   -0.0000
 4      0.0000   -0.0000       -0.0001    0.0000        6.8251    6.8287
 5      6.4435    6.4416       -6.8265   -6.8287       -0.0002   -0.0000
 6      0.0000    0.0000       -0.0000    0.0000        0.0002    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.0000    0.0000      -20.4860  -20.4860
 2      0.0000   -0.0000       -0.0000    0.0000      -20.4860  -20.4860
 3      0.0000   -0.0000        0.0000    0.0000       -0.0000    0.0000
 4      0.0000    0.0000        0.0000    0.0000      356.5156  356.5156
 5     20.4860   20.4860     -375.8404 -375.8404       -0.0000   -0.0000
 6     19.3249   19.3249      -20.4860  -20.4860        0.0000   -0.0000
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.0000    0.0000       27.2901   27.3147
 2     -0.0000   -0.0000       -0.0000   -0.0000     -475.4645 -475.3541
 3    -27.3755  -27.3147      500.9668  501.1206        0.0000    0.0000
 4      0.0000    0.0000        0.0000    0.0000      -27.6617  -27.3147
 5    -25.4933  -25.7665       28.6739   27.3147       -0.0000    0.0000
 6      0.0000   -0.0000        0.0000   -0.0000        0.8640    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0015    0.0000        0.0009   -0.0000      269.5751  269.1896
 2     -0.0016    0.0000        0.0037    0.0000      146.5412  148.1846
 3   -270.1349 -269.1896     -282.5372 -283.0471        0.0019   -0.0000
 4      0.0009   -0.0000        0.0028    0.0000     -270.0504 -269.1896
 5    132.6947  134.8624      261.2663  269.1896        0.0019   -0.0000
 6     -0.0031    0.0000       -0.0001    0.0000      -12.6002    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0000   -0.0000     -872.8196 -873.0363
 2     -0.0000   -0.0000       -0.0000    0.0000     -872.8277 -873.0363
 3     -0.0000   -0.0000        0.0000   -0.0000     -527.6457 -527.9620
 4      0.0000   -0.0000        0.0000    0.0000      -55.7311  -53.7291
 5    345.0667  345.0743      -82.0859  -82.5559       -0.0000   -0.0000
 6    136.2360  136.2850     -344.9784 -345.0743       -0.0000    0.0000
 Full mass-weighted force constant matrix:
 Low frequencies ---   -3.4568    0.0068    0.0070    0.0075    0.5431    5.1019
 Low frequencies ---   48.9603   55.8029   70.3860
 Diagonal vibrational polarizability:
       28.4089659      15.0434278      27.8453606
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   18796.99
                      1                      2                      3
                      B                      A                      B
 Frequencies --     48.9601                55.8029                70.3859
 Red. masses --      6.0008                 3.6632                 4.0167
 Frc consts  --      0.0085                 0.0067                 0.0117
 IR Inten    --      1.2377                 0.1008                 0.0909
 RamAct Fr= 1--      5.2280                 4.5166                 8.0704
  Dep-P Fr= 1--      0.7500                 0.4368                 0.7500
  Dep-U Fr= 1--      0.8571                 0.6080                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.0292                 0.0000
 Beta2  Fr= 1--      0.7469                 0.4577                 1.1529
 AlphaG Fr= 1--     -0.0000                -1.5213                 0.0000
 Gamma2 Fr= 1--     -7.2763                 6.8322                -0.8993
 Delta2 Fr= 1--     -1.1371                 4.7966                 1.6698
 Raman1 Fr= 1--      20.912                 18.066                 32.282
 ROA1   Fr= 1--    -734.911                809.380                -32.898
 CID1   Fr= 1--     -35.143                 44.801                 -1.019
 Raman2 Fr= 1--       8.962                  5.493                 13.835
 ROA2   Fr= 1--    -165.533                125.599                -34.942
 CID2   Fr= 1--     -18.470                 22.867                 -2.526
 Raman3 Fr= 1--      17.925                 10.985                 27.670
 ROA3   Fr= 1--    -734.911                809.380                -32.898
 CID3   Fr= 1--     -41.000                 73.679                 -1.189
 RC180  Fr= 1--       0.714                  0.216                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.18   0.00  -0.00     0.00   0.00   0.01    -0.03  -0.00  -0.00
     2   7     0.09   0.00  -0.00    -0.01   0.00  -0.00    -0.06  -0.00  -0.00
     3   7     0.13  -0.00   0.00     0.09  -0.00   0.01     0.09  -0.00  -0.00
     4   7     0.13  -0.00  -0.00    -0.09   0.00   0.01     0.09  -0.00   0.00
     5   7     0.09   0.00   0.00     0.01  -0.00  -0.00    -0.06  -0.00   0.00
     6   6     0.00  -0.00  -0.01    -0.14   0.00  -0.01    -0.17  -0.00  -0.01
     7   1     0.07  -0.00  -0.01    -0.22   0.00  -0.01    -0.31  -0.01  -0.02
     8   6    -0.19  -0.01  -0.02    -0.17   0.00  -0.02    -0.07   0.00  -0.01
     9   1    -0.29  -0.02  -0.03    -0.26   0.00  -0.03    -0.12   0.00  -0.02
    10   6    -0.22  -0.01  -0.02    -0.05   0.00  -0.01     0.11   0.00  -0.00
    11   1    -0.36  -0.02  -0.03    -0.03   0.00  -0.02     0.23   0.01  -0.00
    12   6    -0.04  -0.01  -0.01     0.05   0.00  -0.00     0.11   0.00   0.00
    13   6    -0.03  -0.00  -0.01     0.11  -0.00  -0.00     0.18  -0.00   0.01
    14   1    -0.16  -0.00  -0.02     0.14  -0.01  -0.00     0.28  -0.00   0.01
    15   6     0.05   0.01  -0.02     0.07  -0.03   0.01     0.06   0.00  -0.01
    16   1     0.05   0.01  -0.08     0.05  -0.14   0.04     0.06   0.01  -0.07
    17   6    -0.03   0.01   0.02     0.18   0.02   0.00    -0.03   0.00   0.02
    18   1    -0.03   0.01  -0.02     0.29  -0.04   0.01    -0.02  -0.00  -0.02
    19   1    -0.03   0.02   0.10     0.19   0.15  -0.01    -0.02   0.02   0.12
    20   6    -0.14   0.02  -0.02     0.09  -0.04   0.01    -0.15   0.01  -0.02
    21   1    -0.14   0.02  -0.11     0.09  -0.18   0.02    -0.16   0.01  -0.13
    22   1    -0.21   0.02   0.01     0.17   0.01   0.01    -0.23   0.01   0.02
    23   6    -0.14   0.02   0.02    -0.09   0.04   0.01    -0.15   0.01   0.02
    24   1    -0.21   0.02  -0.01    -0.17  -0.01   0.01    -0.23   0.01  -0.02
    25   1    -0.14   0.02   0.11    -0.09   0.18   0.02    -0.16   0.01   0.13
    26   6    -0.03   0.01  -0.02    -0.18  -0.02   0.00    -0.03   0.00  -0.02
    27   1    -0.03   0.02  -0.10    -0.19  -0.15  -0.01    -0.02   0.02  -0.12
    28   1    -0.03   0.01   0.02    -0.29   0.04   0.01    -0.02  -0.00   0.02
    29   6     0.05   0.01   0.02    -0.07   0.03   0.01     0.06   0.00   0.01
    30   1     0.05   0.01   0.08    -0.05   0.14   0.04     0.06   0.01   0.07
    31   6    -0.03  -0.00   0.01    -0.11   0.00  -0.00     0.18  -0.00  -0.01
    32   1    -0.16  -0.00   0.02    -0.14   0.01  -0.00     0.28  -0.00  -0.01
    33   6    -0.04  -0.01   0.01    -0.05  -0.00  -0.00     0.11   0.00  -0.00
    34   6    -0.22  -0.01   0.02     0.05  -0.00  -0.01     0.11   0.00   0.00
    35   1    -0.36  -0.02   0.03     0.03  -0.00  -0.02     0.23   0.01   0.00
    36   6    -0.19  -0.01   0.02     0.17  -0.00  -0.02    -0.07   0.00   0.01
    37   1    -0.29  -0.02   0.03     0.26  -0.00  -0.03    -0.12   0.00   0.02
    38   6     0.00  -0.00   0.01     0.14  -0.00  -0.01    -0.17  -0.00   0.01
    39   1     0.07  -0.00   0.01     0.22  -0.00  -0.01    -0.31  -0.01   0.02
                      4                      5                      6
                      A                      A                      B
 Frequencies --     97.7355               124.9903               151.4999
 Red. masses --      3.4163                 5.2791                 4.4281
 Frc consts  --      0.0192                 0.0486                 0.0599
 IR Inten    --      0.2293                 0.0203                 1.2556
 RamAct Fr= 1--      4.6915                 7.0453                 1.4856
  Dep-P Fr= 1--      0.2340                 0.4763                 0.7500
  Dep-U Fr= 1--      0.3792                 0.6453                 0.8571
 Alpha2 Fr= 1--      0.0581                 0.0387                 0.0000
 Beta2  Fr= 1--      0.2965                 0.7577                 0.2122
 AlphaG Fr= 1--     -2.3231                -5.2225                 0.0000
 Gamma2 Fr= 1--    -19.6102                25.5293                 6.9875
 Delta2 Fr= 1--     -2.2435                 0.7123                 1.5238
 Raman1 Fr= 1--      18.766                 28.181                  5.943
 ROA1   Fr= 1--   -1954.370               2473.607                719.561
 CID1   Fr= 1--    -104.144                 87.775                121.087
 Raman2 Fr= 1--       3.558                  9.092                  2.547
 ROA2   Fr= 1--    -452.697                607.005                155.509
 CID2   Fr= 1--    -127.217                 66.763                 61.061
 Raman3 Fr= 1--       7.117                 18.184                  5.094
 ROA3   Fr= 1--   -1954.370               2473.607                719.561
 CID3   Fr= 1--    -274.609                136.032                141.268
 RC180  Fr= 1--      -0.242                  0.291                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.02     0.00   0.00   0.07     0.02   0.04   0.00
     2   7     0.03   0.02   0.00    -0.00   0.11   0.03     0.13   0.01   0.02
     3   7     0.00  -0.01   0.01     0.01  -0.02   0.03    -0.08   0.06  -0.01
     4   7    -0.00   0.01   0.01    -0.01   0.02   0.03    -0.08   0.06   0.01
     5   7    -0.03  -0.02   0.00     0.00  -0.11   0.03     0.13   0.01  -0.02
     6   6     0.15   0.05   0.01    -0.04   0.21  -0.00    -0.04  -0.04   0.02
     7   1     0.29   0.07   0.03    -0.06   0.27   0.05    -0.08  -0.07  -0.01
     8   6     0.07   0.05  -0.02    -0.03   0.23  -0.10    -0.12  -0.05   0.06
     9   1     0.14   0.07  -0.02    -0.05   0.29  -0.15    -0.25  -0.08   0.07
    10   6    -0.10   0.02  -0.04     0.02   0.13  -0.14     0.00  -0.00   0.08
    11   1    -0.19   0.01  -0.06     0.03   0.11  -0.22    -0.03   0.01   0.11
    12   6    -0.12   0.01  -0.02     0.03   0.06  -0.05     0.15   0.03   0.05
    13   6    -0.12  -0.01  -0.02     0.03  -0.00  -0.03     0.06   0.06   0.03
    14   1    -0.20  -0.01  -0.03     0.04  -0.04  -0.06     0.09   0.07   0.05
    15   6     0.03  -0.02   0.02    -0.01  -0.00   0.02    -0.11   0.03  -0.02
    16   1     0.03  -0.07   0.07    -0.01   0.02  -0.01    -0.11   0.02  -0.02
    17   6     0.14   0.01   0.00    -0.07  -0.01   0.04    -0.09  -0.06  -0.09
    18   1     0.25  -0.03   0.01    -0.12   0.02   0.04    -0.15  -0.03  -0.12
    19   1     0.16   0.13  -0.03    -0.08  -0.06   0.07    -0.10  -0.13  -0.19
    20   6     0.09  -0.04   0.02    -0.05   0.02   0.03     0.08  -0.13  -0.00
    21   1     0.09  -0.18   0.05    -0.05   0.10   0.01     0.09  -0.13   0.15
    22   1     0.18   0.01   0.00    -0.11  -0.00   0.04     0.20  -0.18  -0.08
    23   6    -0.09   0.04   0.02     0.05  -0.02   0.03     0.08  -0.13   0.00
    24   1    -0.18  -0.01   0.00     0.11   0.00   0.04     0.20  -0.18   0.08
    25   1    -0.09   0.18   0.05     0.05  -0.10   0.01     0.09  -0.13  -0.15
    26   6    -0.14  -0.01   0.00     0.07   0.01   0.04    -0.09  -0.06   0.09
    27   1    -0.16  -0.13  -0.03     0.08   0.06   0.07    -0.10  -0.13   0.19
    28   1    -0.25   0.03   0.01     0.12  -0.02   0.04    -0.15  -0.03   0.12
    29   6    -0.03   0.02   0.02     0.01   0.00   0.02    -0.11   0.03   0.02
    30   1    -0.03   0.07   0.07     0.01  -0.02  -0.01    -0.11   0.02   0.02
    31   6     0.12   0.01  -0.02    -0.03   0.00  -0.03     0.06   0.06  -0.03
    32   1     0.20   0.01  -0.03    -0.04   0.04  -0.06     0.09   0.07  -0.05
    33   6     0.12  -0.01  -0.02    -0.03  -0.06  -0.05     0.15   0.03  -0.05
    34   6     0.10  -0.02  -0.04    -0.02  -0.13  -0.14     0.00  -0.00  -0.08
    35   1     0.19  -0.01  -0.06    -0.03  -0.11  -0.22    -0.03   0.01  -0.11
    36   6    -0.07  -0.05  -0.02     0.03  -0.23  -0.10    -0.12  -0.05  -0.06
    37   1    -0.14  -0.07  -0.02     0.05  -0.29  -0.15    -0.25  -0.08  -0.07
    38   6    -0.15  -0.05   0.01     0.04  -0.21  -0.00    -0.04  -0.04  -0.02
    39   1    -0.29  -0.07   0.03     0.06  -0.27   0.05    -0.08  -0.07   0.01
                      7                      8                      9
                      A                      B                      B
 Frequencies --    153.4444               166.3691               213.9594
 Red. masses --      5.1229                 4.2609                 3.5944
 Frc consts  --      0.0711                 0.0695                 0.0969
 IR Inten    --      0.2152                 0.9646                 0.1998
 RamAct Fr= 1--      5.9384                 3.0644                 3.6410
  Dep-P Fr= 1--      0.6315                 0.7500                 0.7500
  Dep-U Fr= 1--      0.7741                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0128                 0.0000                 0.0000
 Beta2  Fr= 1--      0.7662                 0.4378                 0.5201
 AlphaG Fr= 1--     -2.1048                 0.0000                -0.0000
 Gamma2 Fr= 1--    -10.7789                -7.1022               -48.5205
 Delta2 Fr= 1--     -1.1125                 0.5618                 0.9879
 Raman1 Fr= 1--      23.754                 12.258                 14.564
 ROA1   Fr= 1--   -1070.371               -663.840              -4626.359
 CID1   Fr= 1--     -45.061                -54.157               -317.654
 Raman2 Fr= 1--       9.194                  5.253                  6.242
 ROA2   Fr= 1--    -249.792               -174.948              -1172.396
 CID2   Fr= 1--     -27.169                -33.303               -187.830
 Raman3 Fr= 1--      18.388                 10.507                 12.484
 ROA3   Fr= 1--   -1070.371               -663.840              -4626.359
 CID3   Fr= 1--     -58.211                -63.183               -370.596
 RC180  Fr= 1--       0.548                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00     0.01  -0.05  -0.00     0.10   0.01   0.00
     2   7     0.27  -0.00   0.01     0.09  -0.01  -0.01    -0.14  -0.00  -0.01
     3   7     0.12  -0.00   0.00    -0.06  -0.07   0.01     0.10   0.01   0.00
     4   7    -0.12   0.00   0.00    -0.06  -0.07  -0.01     0.10   0.01  -0.00
     5   7    -0.27   0.00   0.01     0.09  -0.01   0.01    -0.14  -0.00   0.01
     6   6     0.15  -0.02   0.00    -0.02   0.04  -0.03    -0.08  -0.00  -0.00
     7   1     0.26  -0.01   0.01    -0.05   0.08   0.00    -0.13  -0.01  -0.00
     8   6    -0.12  -0.03  -0.00    -0.07   0.05  -0.08     0.06   0.00   0.01
     9   1    -0.25  -0.04  -0.01    -0.15   0.08  -0.11     0.13   0.00   0.01
    10   6    -0.15  -0.03  -0.00     0.01   0.00  -0.10     0.06   0.00   0.01
    11   1    -0.34  -0.03  -0.01    -0.00  -0.01  -0.14     0.15   0.01   0.02
    12   6     0.10  -0.01   0.00     0.10  -0.02  -0.04    -0.08  -0.00   0.00
    13   6     0.06  -0.00  -0.00     0.04  -0.06  -0.03    -0.04   0.00  -0.00
    14   1    -0.03  -0.00  -0.01     0.05  -0.09  -0.06    -0.12   0.01  -0.00
    15   6     0.02  -0.01  -0.01    -0.10  -0.05   0.02    -0.04   0.01  -0.03
    16   1     0.01  -0.02  -0.09    -0.10  -0.07  -0.01    -0.05   0.02  -0.13
    17   6    -0.06  -0.01   0.01    -0.08   0.04   0.09    -0.15  -0.03  -0.01
    18   1    -0.11   0.02   0.00    -0.14   0.07   0.23    -0.32   0.05   0.01
    19   1    -0.07  -0.06   0.06    -0.09  -0.03   0.02    -0.18  -0.23  -0.07
    20   6    -0.07   0.03  -0.01     0.08   0.18   0.07     0.08   0.01   0.04
    21   1    -0.07   0.13  -0.06     0.09   0.21   0.20     0.09   0.03   0.24
    22   1    -0.15  -0.00   0.01     0.17   0.23   0.06     0.22  -0.00  -0.02
    23   6     0.07  -0.03  -0.01     0.08   0.18  -0.07     0.08   0.01  -0.04
    24   1     0.15   0.00   0.01     0.17   0.23  -0.06     0.22  -0.00   0.02
    25   1     0.07  -0.13  -0.06     0.09   0.21  -0.20     0.09   0.03  -0.24
    26   6     0.06   0.01   0.01    -0.08   0.04  -0.09    -0.15  -0.03   0.01
    27   1     0.07   0.06   0.06    -0.09  -0.03  -0.02    -0.18  -0.23   0.07
    28   1     0.11  -0.02   0.00    -0.14   0.07  -0.23    -0.32   0.05  -0.01
    29   6    -0.02   0.01  -0.01    -0.10  -0.05  -0.02    -0.04   0.01   0.03
    30   1    -0.01   0.02  -0.09    -0.10  -0.07   0.01    -0.05   0.02   0.13
    31   6    -0.06   0.00  -0.00     0.04  -0.06   0.03    -0.04   0.00   0.00
    32   1     0.03   0.00  -0.01     0.05  -0.09   0.06    -0.12   0.01   0.00
    33   6    -0.10   0.01   0.00     0.10  -0.02   0.04    -0.08  -0.00  -0.00
    34   6     0.15   0.03  -0.00     0.01   0.00   0.10     0.06   0.00  -0.01
    35   1     0.34   0.03  -0.01    -0.00  -0.01   0.14     0.15   0.01  -0.02
    36   6     0.12   0.03  -0.00    -0.07   0.05   0.08     0.06   0.00  -0.01
    37   1     0.25   0.04  -0.01    -0.15   0.08   0.11     0.13   0.00  -0.01
    38   6    -0.15   0.02   0.00    -0.02   0.04   0.03    -0.08  -0.00   0.00
    39   1    -0.26   0.01   0.01    -0.05   0.08  -0.00    -0.13  -0.01   0.00
                     10                     11                     12
                      B                      A                      B
 Frequencies --    254.3723               258.4262               274.7929
 Red. masses --      5.7017                 4.0730                 3.4535
 Frc consts  --      0.2174                 0.1603                 0.1536
 IR Inten    --      3.4473                 2.0117                 0.0815
 RamAct Fr= 1--     35.9212                87.2659                 0.3576
  Dep-P Fr= 1--      0.7500                 0.1226                 0.7500
  Dep-U Fr= 1--      0.8571                 0.2185                 0.8571
 Alpha2 Fr= 1--      0.0000                 1.4449                 0.0000
 Beta2  Fr= 1--      5.1316                 3.1779                 0.0511
 AlphaG Fr= 1--     -0.0000              -155.5128                 0.0000
 Gamma2 Fr= 1--    -79.3044              -443.8154                -8.8420
 Delta2 Fr= 1--     -0.4912                16.1651                 0.3225
 Raman1 Fr= 1--     143.685                349.064                  1.430
 ROA1   Fr= 1--   -7628.939             -42088.998               -838.510
 CID1   Fr= 1--     -53.095               -120.577               -586.182
 Raman2 Fr= 1--      61.579                 38.135                  0.613
 ROA2   Fr= 1--   -1899.375             -10780.891               -214.787
 CID2   Fr= 1--     -30.844               -282.704               -350.356
 Raman3 Fr= 1--     123.158                 76.270                  1.226
 ROA3   Fr= 1--   -7628.939             -42088.998               -838.510
 CID3   Fr= 1--     -61.944               -551.843               -683.879
 RC180  Fr= 1--       0.714                 -0.563                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.01  -0.06  -0.00     0.00  -0.00   0.00     0.11  -0.01  -0.00
     2   7    -0.00  -0.01   0.21    -0.12  -0.02  -0.01    -0.03  -0.00   0.01
     3   7     0.01  -0.03   0.05     0.22  -0.02   0.01    -0.12  -0.01   0.00
     4   7     0.01  -0.03  -0.05    -0.22   0.02   0.01    -0.12  -0.01  -0.00
     5   7    -0.00  -0.01  -0.21     0.12   0.02  -0.01    -0.03  -0.00  -0.01
     6   6    -0.00   0.16   0.19     0.00  -0.02  -0.01    -0.11   0.00   0.00
     7   1     0.01   0.27   0.30     0.05  -0.02  -0.00    -0.21   0.01   0.00
     8   6    -0.01   0.18   0.05     0.07  -0.02  -0.01    -0.01   0.01  -0.00
     9   1    -0.02   0.28  -0.01     0.16  -0.01  -0.00    -0.02   0.01  -0.01
    10   6    -0.02   0.03  -0.00    -0.03  -0.03  -0.02     0.10   0.01   0.00
    11   1    -0.02  -0.00  -0.13    -0.01  -0.02  -0.02     0.19   0.01  -0.00
    12   6    -0.01  -0.06   0.13    -0.13  -0.03  -0.02     0.04  -0.00   0.01
    13   6     0.01  -0.05   0.13     0.05  -0.02  -0.01    -0.11  -0.01  -0.00
    14   1     0.02  -0.01   0.17     0.05  -0.02  -0.01    -0.20  -0.01  -0.01
    15   6     0.02   0.00   0.02     0.09  -0.04   0.00    -0.10  -0.02   0.02
    16   1     0.02   0.02   0.02     0.06  -0.16  -0.09    -0.10  -0.09   0.11
    17   6    -0.01  -0.04   0.00     0.02   0.01   0.06     0.11   0.04  -0.02
    18   1    -0.03  -0.03  -0.04     0.06  -0.01   0.04     0.34  -0.06   0.00
    19   1    -0.01  -0.06   0.01     0.03   0.05   0.19     0.14   0.30  -0.06
    20   6    -0.01  -0.07   0.01    -0.12   0.05  -0.01    -0.03  -0.01  -0.03
    21   1    -0.01  -0.08   0.02    -0.13   0.24  -0.21    -0.04  -0.04  -0.15
    22   1     0.01  -0.06   0.01    -0.37   0.01   0.07    -0.10  -0.02  -0.01
    23   6    -0.01  -0.07  -0.01     0.12  -0.05  -0.01    -0.03  -0.01   0.03
    24   1     0.01  -0.06  -0.01     0.37  -0.01   0.07    -0.10  -0.02   0.01
    25   1    -0.01  -0.08  -0.02     0.13  -0.24  -0.21    -0.04  -0.04   0.15
    26   6    -0.01  -0.04  -0.00    -0.02  -0.01   0.06     0.11   0.04   0.02
    27   1    -0.01  -0.06  -0.01    -0.03  -0.05   0.19     0.14   0.30   0.06
    28   1    -0.03  -0.03   0.04    -0.06   0.01   0.04     0.34  -0.06  -0.00
    29   6     0.02   0.00  -0.02    -0.09   0.04   0.00    -0.10  -0.02  -0.02
    30   1     0.02   0.02  -0.02    -0.06   0.16  -0.09    -0.10  -0.09  -0.11
    31   6     0.01  -0.05  -0.13    -0.05   0.02  -0.01    -0.11  -0.01   0.00
    32   1     0.02  -0.01  -0.17    -0.05   0.02  -0.01    -0.20  -0.01   0.01
    33   6    -0.01  -0.06  -0.13     0.13   0.03  -0.02     0.04  -0.00  -0.01
    34   6    -0.02   0.03   0.00     0.03   0.03  -0.02     0.10   0.01  -0.00
    35   1    -0.02  -0.00   0.13     0.01   0.02  -0.02     0.19   0.01   0.00
    36   6    -0.01   0.18  -0.05    -0.07   0.02  -0.01    -0.01   0.01   0.00
    37   1    -0.02   0.28   0.01    -0.16   0.01  -0.00    -0.02   0.01   0.01
    38   6    -0.00   0.16  -0.19    -0.00   0.02  -0.01    -0.11   0.00  -0.00
    39   1     0.01   0.27  -0.30    -0.05   0.02  -0.00    -0.21   0.01  -0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    277.5385               332.1465               340.4614
 Red. masses --      5.4608                 3.2960                 2.9470
 Frc consts  --      0.2478                 0.2142                 0.2013
 IR Inten    --      1.6958                 0.4416                 0.3676
 RamAct Fr= 1--     15.9209                64.6304                 0.5623
  Dep-P Fr= 1--      0.6479                 0.1191                 0.4383
  Dep-U Fr= 1--      0.7864                 0.2128                 0.6095
 Alpha2 Fr= 1--      0.0292                 1.0797                 0.0036
 Beta2  Fr= 1--      2.0866                 2.2921                 0.0571
 AlphaG Fr= 1--      4.1875               -59.3996                 1.1007
 Gamma2 Fr= 1--    -45.1416               -83.8740                -8.5759
 Delta2 Fr= 1--     -1.6772                 7.5670                 0.2681
 Raman1 Fr= 1--      63.683                258.522                  2.249
 ROA1   Fr= 1--   -4387.263              -7809.763               -814.708
 CID1   Fr= 1--     -68.892                -30.209               -362.189
 Raman2 Fr= 1--      25.039                 27.506                  0.685
 ROA2   Fr= 1--   -1069.980              -2073.513               -207.967
 CID2   Fr= 1--     -42.733                -75.385               -303.397
 Raman3 Fr= 1--      50.078                 55.011                  1.371
 ROA3   Fr= 1--   -4387.263              -7809.763               -814.708
 CID3   Fr= 1--     -87.609               -141.966               -594.278
 RC180  Fr= 1--       0.573                 -0.574                  0.219
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.08    -0.00   0.00  -0.03    -0.00   0.00  -0.03
     2   7     0.01   0.05  -0.15     0.02   0.09  -0.02    -0.05   0.05  -0.00
     3   7    -0.01   0.04   0.04    -0.05   0.08   0.01     0.12   0.06   0.00
     4   7     0.01  -0.04   0.04     0.05  -0.08   0.01    -0.12  -0.06   0.00
     5   7    -0.01  -0.05  -0.15    -0.02  -0.09  -0.02     0.05  -0.05  -0.00
     6   6     0.01  -0.05  -0.13     0.00   0.03  -0.01     0.02   0.03   0.01
     7   1     0.01  -0.10  -0.19    -0.00  -0.02  -0.05     0.07   0.01  -0.00
     8   6     0.00  -0.06  -0.04    -0.01   0.02   0.08     0.02   0.02   0.06
     9   1     0.00  -0.13   0.01    -0.02  -0.04   0.11     0.05  -0.00   0.07
    10   6     0.00   0.04   0.00    -0.00   0.09   0.10    -0.05   0.06   0.06
    11   1    -0.00   0.06   0.08    -0.01   0.11   0.18    -0.06   0.07   0.10
    12   6     0.01   0.10  -0.07     0.01   0.13   0.02    -0.06   0.07   0.02
    13   6    -0.00   0.07  -0.06    -0.02   0.10   0.01     0.08   0.06   0.02
    14   1    -0.00   0.02  -0.12    -0.01   0.08  -0.01     0.13   0.06   0.03
    15   6     0.00   0.00   0.12     0.01   0.00   0.02     0.00   0.01  -0.02
    16   1     0.00  -0.00   0.10     0.01  -0.02   0.09    -0.00   0.02  -0.10
    17   6    -0.03   0.01   0.18     0.08   0.00  -0.02    -0.08  -0.06  -0.06
    18   1    -0.05   0.02   0.19     0.20  -0.05  -0.03    -0.26   0.02  -0.06
    19   1    -0.03  -0.02   0.20     0.11   0.14   0.03    -0.11  -0.26  -0.13
    20   6     0.01  -0.00   0.24    -0.08   0.03  -0.10     0.09  -0.04  -0.02
    21   1     0.01  -0.02   0.30    -0.09   0.17  -0.33     0.10  -0.18   0.19
    22   1     0.07  -0.03   0.19    -0.32   0.03  -0.01     0.31   0.01  -0.08
    23   6    -0.01   0.00   0.24     0.08  -0.03  -0.10    -0.09   0.04  -0.02
    24   1    -0.07   0.03   0.19     0.32  -0.03  -0.01    -0.31  -0.01  -0.08
    25   1    -0.01   0.02   0.30     0.09  -0.17  -0.33    -0.10   0.18   0.19
    26   6     0.03  -0.01   0.18    -0.08  -0.00  -0.02     0.08   0.06  -0.06
    27   1     0.03   0.02   0.20    -0.11  -0.14   0.03     0.11   0.26  -0.13
    28   1     0.05  -0.02   0.19    -0.20   0.05  -0.03     0.26  -0.02  -0.06
    29   6    -0.00  -0.00   0.12    -0.01  -0.00   0.02    -0.00  -0.01  -0.02
    30   1    -0.00   0.00   0.10    -0.01   0.02   0.09     0.00  -0.02  -0.10
    31   6     0.00  -0.07  -0.06     0.02  -0.10   0.01    -0.08  -0.06   0.02
    32   1     0.00  -0.02  -0.12     0.01  -0.08  -0.01    -0.13  -0.06   0.03
    33   6    -0.01  -0.10  -0.07    -0.01  -0.13   0.02     0.06  -0.07   0.02
    34   6    -0.00  -0.04   0.00     0.00  -0.09   0.10     0.05  -0.06   0.06
    35   1     0.00  -0.06   0.08     0.01  -0.11   0.18     0.06  -0.07   0.10
    36   6    -0.00   0.06  -0.04     0.01  -0.02   0.08    -0.02  -0.02   0.06
    37   1    -0.00   0.13   0.01     0.02   0.04   0.11    -0.05   0.00   0.07
    38   6    -0.01   0.05  -0.13    -0.00  -0.03  -0.01    -0.02  -0.03   0.01
    39   1    -0.01   0.10  -0.19     0.00   0.02  -0.05    -0.07  -0.01  -0.00
                     16                     17                     18
                      B                      A                      A
 Frequencies --    362.6339               387.4697               400.1794
 Red. masses --      4.6256                 3.5015                 5.8685
 Frc consts  --      0.3584                 0.3097                 0.5537
 IR Inten    --      0.1400                 1.9704                 2.6023
 RamAct Fr= 1--     60.0055                92.8530                 7.8746
  Dep-P Fr= 1--      0.7500                 0.1399                 0.1321
  Dep-U Fr= 1--      0.8571                 0.2455                 0.2333
 Alpha2 Fr= 1--      0.0000                 1.4724                 0.1274
 Beta2  Fr= 1--      8.5722                 3.7992                 0.3063
 AlphaG Fr= 1--      0.0000              -209.5569               -40.0371
 Gamma2 Fr= 1--    -60.9388              -637.4742              -108.8636
 Delta2 Fr= 1--     -3.5993                22.5167                 4.8163
 Raman1 Fr= 1--     240.022                371.412                 31.498
 ROA1   Fr= 1--   -5965.302             -60476.990             -10296.780
 CID1   Fr= 1--     -24.853               -162.830               -326.898
 Raman2 Fr= 1--     102.867                 45.591                  3.675
 ROA2   Fr= 1--   -1433.737             -15479.515              -2651.256
 CID2   Fr= 1--     -13.938               -339.530               -721.429
 Raman3 Fr= 1--     205.733                 91.182                  7.350
 ROA3   Fr= 1--   -5965.302             -60476.990             -10296.780
 CID3   Fr= 1--     -28.995               -663.256              -1400.920
 RC180  Fr= 1--       0.714                 -0.509                 -0.533
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.02   0.08   0.00    -0.00   0.00   0.10    -0.00  -0.00   0.20
     2   7     0.00   0.07  -0.01     0.05   0.03  -0.05    -0.05   0.02  -0.10
     3   7    -0.05  -0.05   0.05     0.13  -0.00   0.02    -0.12  -0.02   0.02
     4   7    -0.05  -0.05  -0.05    -0.13   0.00   0.02     0.12   0.02   0.02
     5   7     0.00   0.07   0.01    -0.05  -0.03  -0.05     0.05  -0.02  -0.10
     6   6    -0.02  -0.00   0.01    -0.07  -0.03  -0.05     0.06  -0.07  -0.10
     7   1    -0.03  -0.05  -0.04    -0.18  -0.08  -0.09     0.15  -0.12  -0.15
     8   6    -0.01  -0.01   0.08    -0.01  -0.04   0.00     0.02  -0.09  -0.03
     9   1    -0.01  -0.05   0.10    -0.01  -0.08   0.02     0.03  -0.14   0.00
    10   6     0.01   0.06   0.10     0.08   0.01   0.02    -0.07  -0.01  -0.01
    11   1     0.02   0.08   0.18     0.13   0.03   0.08    -0.11   0.01   0.07
    12   6     0.01   0.09   0.02     0.04   0.05  -0.03    -0.04   0.05  -0.08
    13   6    -0.03  -0.01   0.00    -0.18   0.01  -0.05     0.15   0.01  -0.06
    14   1    -0.03  -0.07  -0.05    -0.54  -0.02  -0.11     0.47  -0.04  -0.10
    15   6     0.07  -0.15   0.09     0.01  -0.01  -0.01    -0.01  -0.02   0.02
    16   1     0.07  -0.12   0.16     0.01  -0.03  -0.06    -0.00   0.01   0.08
    17   6     0.02  -0.14   0.18    -0.02  -0.03  -0.03     0.01  -0.06  -0.03
    18   1    -0.05  -0.11   0.21    -0.08  -0.01  -0.03    -0.04  -0.04  -0.03
    19   1     0.01  -0.22   0.27    -0.03  -0.10  -0.05     0.00  -0.10  -0.05
    20   6    -0.03  -0.01   0.10     0.02  -0.01  -0.04     0.01  -0.01  -0.07
    21   1    -0.03  -0.02   0.09     0.02  -0.04  -0.00     0.00  -0.01  -0.10
    22   1    -0.03   0.12   0.18     0.07   0.01  -0.04    -0.02   0.03  -0.04
    23   6    -0.03  -0.01  -0.10    -0.02   0.01  -0.04    -0.01   0.01  -0.07
    24   1    -0.03   0.12  -0.18    -0.07  -0.01  -0.04     0.02  -0.03  -0.04
    25   1    -0.03  -0.02  -0.09    -0.02   0.04  -0.00    -0.00   0.01  -0.10
    26   6     0.02  -0.14  -0.18     0.02   0.03  -0.03    -0.01   0.06  -0.03
    27   1     0.01  -0.22  -0.27     0.03   0.10  -0.05    -0.00   0.10  -0.05
    28   1    -0.05  -0.11  -0.21     0.08   0.01  -0.03     0.04   0.04  -0.03
    29   6     0.07  -0.15  -0.09    -0.01   0.01  -0.01     0.01   0.02   0.02
    30   1     0.07  -0.12  -0.16    -0.01   0.03  -0.06     0.00  -0.01   0.08
    31   6    -0.03  -0.01  -0.00     0.18  -0.01  -0.05    -0.15  -0.01  -0.06
    32   1    -0.03  -0.07   0.05     0.54   0.02  -0.11    -0.47   0.04  -0.10
    33   6     0.01   0.09  -0.02    -0.04  -0.05  -0.03     0.04  -0.05  -0.08
    34   6     0.01   0.06  -0.10    -0.08  -0.01   0.02     0.07   0.01  -0.01
    35   1     0.02   0.08  -0.18    -0.13  -0.03   0.08     0.11  -0.01   0.07
    36   6    -0.01  -0.01  -0.08     0.01   0.04   0.00    -0.02   0.09  -0.03
    37   1    -0.01  -0.05  -0.10     0.01   0.08   0.02    -0.03   0.14   0.00
    38   6    -0.02  -0.00  -0.01     0.07   0.03  -0.05    -0.06   0.07  -0.10
    39   1    -0.03  -0.05   0.04     0.18   0.08  -0.09    -0.15   0.12  -0.15
                     19                     20                     21
                      B                      B                      B
 Frequencies --    403.7349               427.0311               444.7521
 Red. masses --      3.0545                 3.9450                 6.2776
 Frc consts  --      0.2933                 0.4239                 0.7316
 IR Inten    --      6.1772                20.0852                 9.7146
 RamAct Fr= 1--      0.6939                 6.6445                70.6540
  Dep-P Fr= 1--      0.7500                 0.7500                 0.7500
  Dep-U Fr= 1--      0.8571                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0000
 Beta2  Fr= 1--      0.0991                 0.9492                10.0934
 AlphaG Fr= 1--      0.0000                 0.0000                 0.0000
 Gamma2 Fr= 1--     -2.1880               -30.8272              -102.0544
 Delta2 Fr= 1--     -0.3327                -1.8944                 5.6916
 Raman1 Fr= 1--       2.776                 26.578                282.616
 ROA1   Fr= 1--    -220.695              -3020.035              -9615.089
 CID1   Fr= 1--     -79.508               -113.629                -34.022
 Raman2 Fr= 1--       1.190                 11.391                121.121
 ROA2   Fr= 1--     -49.850               -724.698              -2494.838
 CID2   Fr= 1--     -41.905                -63.623                -20.598
 Raman3 Fr= 1--       2.379                 22.781                242.242
 ROA3   Fr= 1--    -220.695              -3020.035              -9615.089
 CID3   Fr= 1--     -92.760               -132.568                -39.692
 RC180  Fr= 1--       0.714                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.02   0.04   0.00    -0.07   0.07   0.00     0.03   0.20   0.00
     2   7    -0.08   0.01   0.01     0.07  -0.00   0.04    -0.02  -0.10   0.08
     3   7     0.02  -0.02  -0.00     0.21  -0.01  -0.01    -0.12   0.02  -0.11
     4   7     0.02  -0.02   0.00     0.21  -0.01   0.01    -0.12   0.02   0.11
     5   7    -0.08   0.01  -0.01     0.07  -0.00  -0.04    -0.02  -0.10  -0.08
     6   6     0.05   0.00   0.02    -0.02  -0.00   0.04    -0.01  -0.03   0.07
     7   1     0.13  -0.00   0.01    -0.08   0.00   0.04    -0.01   0.03   0.13
     8   6     0.02  -0.00   0.02    -0.02  -0.01   0.02     0.01  -0.02  -0.06
     9   1     0.05  -0.00   0.03    -0.03   0.01   0.01     0.00   0.07  -0.11
    10   6    -0.08   0.00   0.02     0.04  -0.02   0.01     0.01  -0.13  -0.10
    11   1    -0.12   0.00   0.03     0.05  -0.02  -0.00     0.03  -0.16  -0.21
    12   6    -0.07   0.01   0.00     0.06  -0.02   0.01    -0.01  -0.17   0.01
    13   6     0.17  -0.01   0.01    -0.11  -0.03  -0.02     0.01  -0.02  -0.01
    14   1     0.38  -0.02   0.02    -0.48  -0.01  -0.03     0.14   0.08   0.12
    15   6    -0.16  -0.09  -0.01    -0.09  -0.09  -0.05     0.07  -0.04  -0.03
    16   1    -0.19  -0.25  -0.05    -0.11  -0.24  -0.15     0.09   0.04   0.05
    17   6     0.02   0.01  -0.00     0.01   0.00  -0.01    -0.00  -0.06  -0.01
    18   1     0.23  -0.08   0.08     0.15  -0.06   0.08    -0.19   0.03   0.07
    19   1     0.05   0.24  -0.09     0.03   0.15  -0.08    -0.03  -0.25   0.03
    20   6     0.01   0.01  -0.00     0.02   0.02  -0.02     0.02   0.08  -0.05
    21   1     0.01  -0.01  -0.00     0.01   0.03  -0.03     0.01   0.17  -0.18
    22   1     0.02   0.01  -0.01    -0.00   0.01  -0.02    -0.15   0.04  -0.01
    23   6     0.01   0.01   0.00     0.02   0.02   0.02     0.02   0.08   0.05
    24   1     0.02   0.01   0.01    -0.00   0.01   0.02    -0.15   0.04   0.01
    25   1     0.01  -0.01   0.00     0.01   0.03   0.03     0.01   0.17   0.18
    26   6     0.02   0.01   0.00     0.01   0.00   0.01    -0.00  -0.06   0.01
    27   1     0.05   0.24   0.09     0.03   0.15   0.08    -0.03  -0.25  -0.03
    28   1     0.23  -0.08  -0.08     0.15  -0.06  -0.08    -0.19   0.03  -0.07
    29   6    -0.16  -0.09   0.01    -0.09  -0.09   0.05     0.07  -0.04   0.03
    30   1    -0.19  -0.25   0.05    -0.11  -0.24   0.15     0.09   0.04  -0.05
    31   6     0.17  -0.01  -0.01    -0.11  -0.03   0.02     0.01  -0.02   0.01
    32   1     0.38  -0.02  -0.02    -0.48  -0.01   0.03     0.14   0.08  -0.12
    33   6    -0.07   0.01  -0.00     0.06  -0.02  -0.01    -0.01  -0.17  -0.01
    34   6    -0.08   0.00  -0.02     0.04  -0.02  -0.01     0.01  -0.13   0.10
    35   1    -0.12   0.00  -0.03     0.05  -0.02   0.00     0.03  -0.16   0.21
    36   6     0.02  -0.00  -0.02    -0.02  -0.01  -0.02     0.01  -0.02   0.06
    37   1     0.05  -0.00  -0.03    -0.03   0.01  -0.01     0.00   0.07   0.11
    38   6     0.05   0.00  -0.02    -0.02  -0.00  -0.04    -0.01  -0.03  -0.07
    39   1     0.13  -0.00  -0.01    -0.08   0.00  -0.04    -0.01   0.03  -0.13
                     22                     23                     24
                      A                      B                      A
 Frequencies --    470.5519               489.8625               573.8950
 Red. masses --      3.0700                 2.3348                 5.3475
 Frc consts  --      0.4005                 0.3301                 1.0377
 IR Inten    --      1.1387                 4.0366                 1.3244
 RamAct Fr= 1--     10.4217                12.9784                41.7551
  Dep-P Fr= 1--      0.0797                 0.7500                 0.2193
  Dep-U Fr= 1--      0.1477                 0.8571                 0.3597
 Alpha2 Fr= 1--      0.1917                 0.0000                 0.5385
 Beta2  Fr= 1--      0.2565                 1.8541                 2.5035
 AlphaG Fr= 1--     -3.1627                 0.0000                35.7894
 Gamma2 Fr= 1--     -1.6195               -22.7203                14.0221
 Delta2 Fr= 1--     -1.2171                -1.6988                -6.3278
 Raman1 Fr= 1--      41.687                 51.913                167.020
 ROA1   Fr= 1--    -194.421              -2235.510               1143.637
 CID1   Fr= 1--      -4.664                -43.062                  6.847
 Raman2 Fr= 1--       3.078                 22.249                 30.042
 ROA2   Fr= 1--     -29.132               -531.697                387.153
 CID2   Fr= 1--      -9.465                -23.898                 12.887
 Raman3 Fr= 1--       6.156                 44.497                 60.084
 ROA3   Fr= 1--    -194.421              -2235.510               1143.637
 CID3   Fr= 1--     -31.583                -50.239                 19.034
 RC180  Fr= 1--      -0.705                  0.714                 -0.281
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.04    -0.00   0.04  -0.00     0.00   0.00   0.06
     2   7    -0.01   0.03  -0.01     0.00  -0.04   0.00     0.00  -0.08   0.01
     3   7     0.03  -0.01  -0.03     0.01   0.02   0.03     0.03   0.26  -0.05
     4   7    -0.03   0.01  -0.03     0.01   0.02  -0.03    -0.03  -0.26  -0.05
     5   7     0.01  -0.03  -0.01     0.00  -0.04  -0.00    -0.00   0.08   0.01
     6   6     0.00   0.00  -0.00     0.00  -0.02  -0.01    -0.01  -0.01   0.01
     7   1     0.02  -0.02  -0.03    -0.00   0.01   0.01    -0.02   0.05   0.06
     8   6     0.00  -0.01   0.03     0.00  -0.01  -0.05     0.01  -0.00  -0.08
     9   1     0.01  -0.03   0.04     0.00   0.01  -0.07     0.02   0.05  -0.11
    10   6    -0.01   0.02   0.04     0.00  -0.04  -0.06     0.00  -0.07  -0.10
    11   1    -0.02   0.03   0.08     0.01  -0.06  -0.11     0.01  -0.11  -0.22
    12   6    -0.01   0.04  -0.01     0.00  -0.05  -0.00    -0.00  -0.08   0.02
    13   6     0.02  -0.00  -0.02     0.00   0.02   0.01    -0.00   0.25   0.01
    14   1     0.02  -0.01  -0.03    -0.01   0.03   0.03    -0.06   0.41   0.20
    15   6    -0.07   0.07  -0.11    -0.01   0.06   0.04    -0.03   0.07   0.05
    16   1    -0.06   0.15  -0.20    -0.01   0.06   0.03    -0.02   0.09   0.05
    17   6    -0.04   0.22  -0.05    -0.00   0.06   0.07     0.00   0.02  -0.01
    18   1     0.21   0.11  -0.07     0.18  -0.03  -0.05     0.06  -0.00  -0.01
    19   1    -0.00   0.46  -0.08     0.03   0.25   0.12     0.01   0.09  -0.03
    20   6    -0.02   0.02   0.08    -0.05  -0.09   0.13    -0.01   0.00   0.01
    21   1    -0.01   0.02   0.18    -0.03  -0.27   0.38    -0.01   0.01   0.00
    22   1     0.07  -0.11  -0.04     0.28   0.02   0.07    -0.02  -0.02   0.00
    23   6     0.02  -0.02   0.08    -0.05  -0.09  -0.13     0.01  -0.00   0.01
    24   1    -0.07   0.11  -0.04     0.28   0.02  -0.07     0.02   0.02   0.00
    25   1     0.01  -0.02   0.18    -0.03  -0.27  -0.38     0.01  -0.01   0.00
    26   6     0.04  -0.22  -0.05    -0.00   0.06  -0.07    -0.00  -0.02  -0.01
    27   1     0.00  -0.46  -0.08     0.03   0.25  -0.12    -0.01  -0.09  -0.03
    28   1    -0.21  -0.11  -0.07     0.18  -0.03   0.05    -0.06   0.00  -0.01
    29   6     0.07  -0.07  -0.11    -0.01   0.06  -0.04     0.03  -0.07   0.05
    30   1     0.06  -0.15  -0.20    -0.01   0.06  -0.03     0.02  -0.09   0.05
    31   6    -0.02   0.00  -0.02     0.00   0.02  -0.01     0.00  -0.25   0.01
    32   1    -0.02   0.01  -0.03    -0.01   0.03  -0.03     0.06  -0.41   0.20
    33   6     0.01  -0.04  -0.01     0.00  -0.05   0.00     0.00   0.08   0.02
    34   6     0.01  -0.02   0.04     0.00  -0.04   0.06    -0.00   0.07  -0.10
    35   1     0.02  -0.03   0.08     0.01  -0.06   0.11    -0.01   0.11  -0.22
    36   6    -0.00   0.01   0.03     0.00  -0.01   0.05    -0.01   0.00  -0.08
    37   1    -0.01   0.03   0.04     0.00   0.01   0.07    -0.02  -0.05  -0.11
    38   6    -0.00  -0.00  -0.00     0.00  -0.02   0.01     0.01   0.01   0.01
    39   1    -0.02   0.02  -0.03    -0.00   0.01  -0.01     0.02  -0.05   0.06
                     25                     26                     27
                      A                      B                      B
 Frequencies --    608.6311               612.0366               615.4482
 Red. masses --      2.8298                 4.4663                 3.1206
 Frc consts  --      0.6176                 0.9857                 0.6964
 IR Inten    --      0.0001                 3.7047                13.1535
 RamAct Fr= 1--      2.2460                27.9844                 3.8858
  Dep-P Fr= 1--      0.1745                 0.7500                 0.7500
  Dep-U Fr= 1--      0.2971                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0326                 0.0000                 0.0000
 Beta2  Fr= 1--      0.1112                 3.9978                 0.5551
 AlphaG Fr= 1--     -0.8205                 0.0000                -0.0000
 Gamma2 Fr= 1--     -3.8011               -88.1196                -9.0966
 Delta2 Fr= 1--     -0.0895                -4.0397                 1.7506
 Raman1 Fr= 1--       8.984                111.937                 15.543
 ROA1   Fr= 1--    -367.770              -8588.750               -817.250
 CID1   Fr= 1--     -40.936                -76.728                -52.579
 Raman2 Fr= 1--       1.335                 47.973                  6.661
 ROA2   Fr= 1--     -90.511              -2082.553               -232.322
 CID2   Fr= 1--     -67.818                -43.411                -34.876
 Raman3 Fr= 1--       2.669                 95.946                 13.323
 ROA3   Fr= 1--    -367.770              -8588.750               -817.250
 CID3   Fr= 1--    -137.781                -89.516                -61.342
 RC180  Fr= 1--      -0.406                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00  -0.00  -0.00    -0.00  -0.08   0.00    -0.00   0.02   0.00
     2   7     0.06   0.00   0.00     0.02  -0.05   0.00     0.06   0.01   0.00
     3   7    -0.01  -0.01   0.00     0.03   0.20  -0.06    -0.02  -0.05   0.02
     4   7     0.01   0.01   0.00     0.03   0.20   0.06    -0.02  -0.05  -0.02
     5   7    -0.06  -0.00   0.00     0.02  -0.05  -0.00     0.06   0.01  -0.00
     6   6    -0.12  -0.01  -0.01    -0.04   0.00  -0.00    -0.13  -0.01  -0.01
     7   1    -0.47  -0.02  -0.03    -0.15   0.03   0.02    -0.44  -0.03  -0.03
     8   6     0.19   0.01   0.01     0.07   0.01  -0.02     0.19   0.01   0.02
     9   1     0.22   0.01   0.01     0.09   0.03  -0.03     0.24   0.01   0.02
    10   6    -0.15  -0.01  -0.01    -0.05  -0.03  -0.04    -0.15  -0.00  -0.00
    11   1    -0.38  -0.02  -0.02    -0.13  -0.05  -0.10    -0.37  -0.01   0.00
    12   6     0.06   0.00   0.00     0.03  -0.02   0.01     0.07   0.01   0.00
    13   6     0.02  -0.00   0.00     0.01   0.21  -0.01     0.02  -0.05   0.00
    14   1    -0.03  -0.01  -0.01    -0.08   0.34   0.13    -0.03  -0.09  -0.04
    15   6    -0.00  -0.00   0.00    -0.06  -0.06   0.02     0.01   0.02  -0.00
    16   1    -0.00   0.00   0.01    -0.07  -0.19   0.08     0.02   0.05  -0.01
    17   6     0.00  -0.00  -0.00     0.04  -0.11   0.08    -0.01   0.03  -0.02
    18   1     0.00  -0.00  -0.00     0.01  -0.10   0.16    -0.01   0.03  -0.04
    19   1     0.00   0.00  -0.00     0.03  -0.13   0.07    -0.01   0.03  -0.02
    20   6     0.00  -0.00  -0.00     0.01   0.01   0.03    -0.00  -0.00  -0.01
    21   1     0.00  -0.00  -0.00    -0.00   0.08  -0.10     0.00  -0.02   0.02
    22   1    -0.00   0.00  -0.00    -0.14   0.08   0.13     0.03  -0.02  -0.03
    23   6    -0.00   0.00  -0.00     0.01   0.01  -0.03    -0.00  -0.00   0.01
    24   1     0.00  -0.00  -0.00    -0.14   0.08  -0.13     0.03  -0.02   0.03
    25   1    -0.00   0.00  -0.00    -0.00   0.08   0.10     0.00  -0.02  -0.02
    26   6    -0.00   0.00  -0.00     0.04  -0.11  -0.08    -0.01   0.03   0.02
    27   1    -0.00  -0.00  -0.00     0.03  -0.13  -0.07    -0.01   0.03   0.02
    28   1    -0.00   0.00  -0.00     0.01  -0.10  -0.16    -0.01   0.03   0.04
    29   6     0.00   0.00   0.00    -0.06  -0.06  -0.02     0.01   0.02   0.00
    30   1     0.00  -0.00   0.01    -0.07  -0.19  -0.08     0.02   0.05   0.01
    31   6    -0.02   0.00   0.00     0.01   0.21   0.01     0.02  -0.05  -0.00
    32   1     0.03   0.01  -0.01    -0.08   0.34  -0.13    -0.03  -0.09   0.04
    33   6    -0.06  -0.00   0.00     0.03  -0.02  -0.01     0.07   0.01  -0.00
    34   6     0.15   0.01  -0.01    -0.05  -0.03   0.04    -0.15  -0.00   0.00
    35   1     0.38   0.02  -0.02    -0.13  -0.05   0.10    -0.37  -0.01  -0.00
    36   6    -0.19  -0.01   0.01     0.07   0.01   0.02     0.19   0.01  -0.02
    37   1    -0.22  -0.01   0.01     0.09   0.03   0.03     0.24   0.01  -0.02
    38   6     0.12   0.01  -0.01    -0.04   0.00   0.00    -0.13  -0.01   0.01
    39   1     0.47   0.02  -0.03    -0.15   0.03  -0.02    -0.44  -0.03   0.03
                     28                     29                     30
                      B                      A                      B
 Frequencies --    661.8961               662.6128               696.8617
 Red. masses --      3.5929                 5.3363                 3.7105
 Frc consts  --      0.9274                 1.3804                 1.0616
 IR Inten    --     12.4984                 0.0009                13.5540
 RamAct Fr= 1--     12.8016                36.0783                 0.4088
  Dep-P Fr= 1--      0.7500                 0.1067                 0.7500
  Dep-U Fr= 1--      0.8571                 0.1928                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.6214                 0.0000
 Beta2  Fr= 1--      1.8288                 1.1596                 0.0584
 AlphaG Fr= 1--     -0.0000              -123.0154                 0.0000
 Gamma2 Fr= 1--    -13.4742              -174.9365                 3.4097
 Delta2 Fr= 1--      4.0194                11.7286                -0.3041
 Raman1 Fr= 1--      51.206                144.313                  1.635
 ROA1   Fr= 1--   -1164.903             -16418.591                317.599
 CID1   Fr= 1--     -22.749               -113.770                194.221
 Raman2 Fr= 1--      21.946                 13.915                  0.701
 ROA2   Fr= 1--    -355.536              -4292.305                 84.265
 CID2   Fr= 1--     -16.201               -308.469                120.237
 Raman3 Fr= 1--      43.891                 27.830                  1.402
 ROA3   Fr= 1--   -1164.903             -16418.591                317.599
 CID3   Fr= 1--     -26.541               -589.967                226.591
 RC180  Fr= 1--       0.714                 -0.614                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.04  -0.00     0.00  -0.00  -0.04     0.00  -0.00   0.00
     2   7    -0.03  -0.03  -0.04    -0.04  -0.03  -0.05    -0.21  -0.01  -0.00
     3   7     0.04  -0.02   0.20     0.06  -0.04   0.24    -0.01  -0.00  -0.03
     4   7     0.04  -0.02  -0.20    -0.06   0.04   0.24    -0.01  -0.00   0.03
     5   7    -0.03  -0.03   0.04     0.04   0.03  -0.05    -0.21  -0.01   0.00
     6   6     0.02  -0.03  -0.06     0.02  -0.03  -0.08     0.10   0.01   0.02
     7   1     0.04  -0.01  -0.04     0.07  -0.01  -0.06     0.16   0.01   0.02
     8   6     0.00  -0.02  -0.08     0.01  -0.02  -0.09     0.01   0.00   0.01
     9   1    -0.02  -0.04  -0.08    -0.01  -0.05  -0.08    -0.33  -0.01  -0.01
    10   6    -0.01   0.01  -0.06    -0.01   0.03  -0.06    -0.03  -0.01   0.01
    11   1    -0.04  -0.01  -0.12    -0.04   0.01  -0.13    -0.45  -0.02  -0.01
    12   6     0.03  -0.00   0.04     0.02   0.00   0.05     0.24   0.01   0.00
    13   6     0.01  -0.00   0.12     0.02  -0.03   0.15    -0.03  -0.00  -0.03
    14   1    -0.08  -0.05   0.06    -0.10  -0.11   0.07    -0.20  -0.00  -0.04
    15   6    -0.07   0.07   0.12    -0.14   0.06   0.14     0.02  -0.00  -0.01
    16   1    -0.08   0.00   0.15    -0.12   0.22   0.07     0.03   0.03  -0.00
    17   6     0.02  -0.03   0.02    -0.03   0.04  -0.05     0.00   0.00  -0.00
    18   1    -0.15   0.05  -0.04     0.17  -0.06  -0.06     0.01   0.00  -0.00
    19   1    -0.01  -0.18  -0.11    -0.01   0.27  -0.24     0.00   0.01   0.02
    20   6     0.05  -0.04  -0.04     0.02  -0.01  -0.12    -0.01   0.01   0.00
    21   1     0.03   0.16  -0.34     0.02  -0.03  -0.09    -0.01  -0.02   0.05
    22   1    -0.31  -0.08   0.09     0.05   0.05  -0.10     0.04   0.01  -0.01
    23   6     0.05  -0.04   0.04    -0.02   0.01  -0.12    -0.01   0.01  -0.00
    24   1    -0.31  -0.08  -0.09    -0.05  -0.05  -0.10     0.04   0.01   0.01
    25   1     0.03   0.16   0.34    -0.02   0.03  -0.09    -0.01  -0.02  -0.05
    26   6     0.02  -0.03  -0.02     0.03  -0.04  -0.05     0.00   0.00   0.00
    27   1    -0.01  -0.18   0.11     0.01  -0.27  -0.24     0.00   0.01  -0.02
    28   1    -0.15   0.05   0.04    -0.17   0.06  -0.06     0.01   0.00   0.00
    29   6    -0.07   0.07  -0.12     0.14  -0.06   0.14     0.02  -0.00   0.01
    30   1    -0.08   0.00  -0.15     0.12  -0.22   0.07     0.03   0.03   0.00
    31   6     0.01  -0.00  -0.12    -0.02   0.03   0.15    -0.03  -0.00   0.03
    32   1    -0.08  -0.05  -0.06     0.10   0.11   0.07    -0.20  -0.00   0.04
    33   6     0.03  -0.00  -0.04    -0.02  -0.00   0.05     0.24   0.01  -0.00
    34   6    -0.01   0.01   0.06     0.01  -0.03  -0.06    -0.03  -0.01  -0.01
    35   1    -0.04  -0.01   0.12     0.04  -0.01  -0.13    -0.45  -0.02   0.01
    36   6     0.00  -0.02   0.08    -0.01   0.02  -0.09     0.01   0.00  -0.01
    37   1    -0.02  -0.04   0.08     0.01   0.05  -0.08    -0.33  -0.01   0.01
    38   6     0.02  -0.03   0.06    -0.02   0.03  -0.08     0.10   0.01  -0.02
    39   1     0.04  -0.01   0.04    -0.07   0.01  -0.06     0.16   0.01  -0.02
                     31                     32                     33
                      A                      A                      B
 Frequencies --    697.6312               738.1509               741.6840
 Red. masses --      3.7056                 1.3191                 1.3341
 Frc consts  --      1.0626                 0.4235                 0.4324
 IR Inten    --      0.1141                 0.5979               111.5325
 RamAct Fr= 1--     34.9891                16.2390                15.9083
  Dep-P Fr= 1--      0.1549                 0.7397                 0.7500
  Dep-U Fr= 1--      0.2683                 0.8503                 0.8571
 Alpha2 Fr= 1--      0.5342                 0.0029                 0.0000
 Beta2  Fr= 1--      1.5644                 2.3015                 2.2726
 AlphaG Fr= 1--   -107.8808                -1.2761                 0.0000
 Gamma2 Fr= 1--   -303.3242                 3.8609               -14.6252
 Delta2 Fr= 1--     10.5869                 5.1006                 1.4856
 Raman1 Fr= 1--     139.956                 64.956                 63.633
 ROA1   Fr= 1--  -28780.344                533.863              -1356.481
 CID1   Fr= 1--    -205.638                  8.219                -21.317
 Raman2 Fr= 1--      18.772                 27.617                 27.271
 ROA2   Fr= 1--   -7364.477                 51.856               -362.890
 CID2   Fr= 1--    -392.304                  1.878                -13.307
 Raman3 Fr= 1--      37.545                 55.235                 54.543
 ROA3   Fr= 1--  -28780.344                533.863              -1356.481
 CID3   Fr= 1--    -766.561                  9.665                -24.870
 RC180  Fr= 1--      -0.463                  0.701                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     2   7    -0.21  -0.01  -0.00    -0.02  -0.00   0.00    -0.02  -0.00  -0.00
     3   7     0.01   0.00  -0.02    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     4   7    -0.01  -0.00  -0.02     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7     0.21   0.01  -0.00     0.02   0.00   0.00    -0.02  -0.00   0.00
     6   6     0.09   0.01   0.02    -0.03  -0.00   0.00    -0.01  -0.00   0.00
     7   1     0.18   0.01   0.02     0.24   0.01   0.02     0.22   0.01   0.01
     8   6     0.02   0.00   0.01    -0.05  -0.00   0.00    -0.05  -0.00  -0.00
     9   1    -0.30  -0.01  -0.01     0.57   0.03   0.04     0.57   0.03   0.03
    10   6    -0.03  -0.01   0.01    -0.07  -0.01  -0.00    -0.07  -0.00  -0.00
    11   1    -0.46  -0.03  -0.01     0.30   0.01   0.02     0.32   0.01   0.02
    12   6     0.24   0.01   0.00     0.07   0.00   0.00     0.07   0.00   0.00
    13   6    -0.03   0.00  -0.03     0.00   0.00  -0.01     0.00  -0.00  -0.00
    14   1    -0.22   0.00  -0.04    -0.06  -0.00  -0.01    -0.06  -0.00  -0.01
    15   6     0.00  -0.01  -0.01    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    16   1     0.00  -0.02  -0.00    -0.00   0.00   0.00     0.00   0.01   0.00
    17   6     0.01  -0.02   0.01     0.00  -0.00   0.00     0.00   0.00  -0.00
    18   1     0.00  -0.01   0.02     0.01  -0.01   0.00    -0.00   0.00  -0.00
    19   1     0.01  -0.02   0.02     0.00   0.00   0.00     0.00  -0.00   0.00
    20   6    -0.00  -0.00   0.01    -0.00  -0.00   0.00    -0.00   0.00   0.00
    21   1    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    22   1    -0.01  -0.00   0.02    -0.00   0.00   0.00     0.00   0.00  -0.00
    23   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.00   0.00  -0.00
    24   1     0.01   0.00   0.02     0.00  -0.00   0.00     0.00   0.00   0.00
    25   1     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
    26   6    -0.01   0.02   0.01    -0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.01   0.02   0.02    -0.00  -0.00   0.00     0.00  -0.00  -0.00
    28   1    -0.00   0.01   0.02    -0.01   0.01   0.00    -0.00   0.00   0.00
    29   6    -0.00   0.01  -0.01     0.00   0.00  -0.00     0.00   0.00   0.00
    30   1    -0.00   0.02  -0.00     0.00  -0.00   0.00     0.00   0.01  -0.00
    31   6     0.03  -0.00  -0.03    -0.00  -0.00  -0.01     0.00  -0.00   0.00
    32   1     0.22  -0.00  -0.04     0.06   0.00  -0.01    -0.06  -0.00   0.01
    33   6    -0.24  -0.01   0.00    -0.07  -0.00   0.00     0.07   0.00  -0.00
    34   6     0.03   0.01   0.01     0.07   0.01  -0.00    -0.07  -0.00   0.00
    35   1     0.46   0.03  -0.01    -0.30  -0.01   0.02     0.32   0.01  -0.02
    36   6    -0.02  -0.00   0.01     0.05   0.00   0.00    -0.05  -0.00   0.00
    37   1     0.30   0.01  -0.01    -0.57  -0.03   0.04     0.57   0.03  -0.03
    38   6    -0.09  -0.01   0.02     0.03   0.00   0.00    -0.01  -0.00  -0.00
    39   1    -0.18  -0.01   0.02    -0.24  -0.01   0.02     0.22   0.01  -0.01
                     34                     35                     36
                      A                      B                      A
 Frequencies --    784.2491               808.2602               821.4294
 Red. masses --      2.3116                 3.4449                 1.3973
 Frc consts  --      0.8377                 1.3260                 0.5555
 IR Inten    --     20.6494                11.1505                 0.0683
 RamAct Fr= 1--      4.0767                16.4170                25.3009
  Dep-P Fr= 1--      0.7302                 0.7500                 0.1314
  Dep-U Fr= 1--      0.8441                 0.8571                 0.2323
 Alpha2 Fr= 1--      0.0014                 0.0000                 0.4098
 Beta2  Fr= 1--      0.5735                 2.3453                 0.9797
 AlphaG Fr= 1--     -0.7741                 0.0000               -73.9036
 Gamma2 Fr= 1--    -28.4650              -106.5798              -269.9453
 Delta2 Fr= 1--      1.0091                -2.7663                 4.1712
 Raman1 Fr= 1--      16.307                 65.668                101.203
 ROA1   Fr= 1--   -2700.345             -10320.186             -25781.272
 CID1   Fr= 1--    -165.597               -157.157               -254.747
 Raman2 Fr= 1--       6.882                 28.144                 11.757
 ROA2   Fr= 1--    -691.232              -2535.785              -6512.058
 CID2   Fr= 1--    -100.440                -90.102               -553.901
 Raman3 Fr= 1--      13.764                 56.287                 23.513
 ROA3   Fr= 1--   -2700.345             -10320.186             -25781.272
 CID3   Fr= 1--    -196.187               -183.349              -1096.448
 RC180  Fr= 1--       0.688                  0.714                 -0.535
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.01    -0.00   0.00  -0.00    -0.00  -0.00   0.00
     2   7    -0.01  -0.01  -0.02     0.00  -0.03  -0.04     0.03  -0.00   0.00
     3   7    -0.02   0.00   0.01    -0.02   0.01  -0.03     0.00   0.00  -0.00
     4   7     0.02  -0.00   0.01    -0.02   0.01   0.03    -0.00  -0.00  -0.00
     5   7     0.01   0.01  -0.02     0.00  -0.03   0.04    -0.03   0.00   0.00
     6   6     0.00  -0.02  -0.05     0.00  -0.03  -0.09    -0.11  -0.00  -0.01
     7   1     0.03  -0.00  -0.04     0.02  -0.00  -0.07     0.50   0.03   0.04
     8   6     0.00  -0.00  -0.05     0.00  -0.00  -0.09     0.00  -0.00   0.00
     9   1     0.03  -0.06  -0.01     0.02  -0.12  -0.01     0.12   0.00   0.01
    10   6    -0.00   0.05  -0.01    -0.00   0.12  -0.01     0.07   0.00   0.00
    11   1    -0.03   0.04  -0.04    -0.03   0.10  -0.06    -0.46  -0.02  -0.03
    12   6     0.02   0.01   0.05     0.00   0.01   0.10    -0.01  -0.00   0.00
    13   6    -0.02  -0.01   0.10    -0.02  -0.02   0.20    -0.01   0.00   0.00
    14   1     0.02   0.04   0.17    -0.05   0.13   0.37     0.08   0.00   0.01
    15   6     0.12   0.04  -0.03     0.05  -0.09  -0.07    -0.00  -0.00  -0.00
    16   1     0.10  -0.07   0.05     0.05  -0.07  -0.08    -0.00  -0.00  -0.01
    17   6     0.05   0.12  -0.01    -0.01  -0.02  -0.05    -0.00  -0.00  -0.00
    18   1    -0.38   0.32  -0.04     0.08  -0.06   0.09     0.02  -0.01  -0.00
    19   1    -0.02  -0.34   0.06     0.01   0.06   0.05     0.00   0.02   0.00
    20   6     0.04   0.05   0.00    -0.04   0.06  -0.04    -0.00  -0.00  -0.00
    21   1     0.03   0.03  -0.11    -0.02  -0.14   0.21    -0.00  -0.00   0.01
    22   1    -0.05  -0.03  -0.01     0.26   0.05  -0.16     0.01  -0.00  -0.00
    23   6    -0.04  -0.05   0.00    -0.04   0.06   0.04     0.00   0.00  -0.00
    24   1     0.05   0.03  -0.01     0.26   0.05   0.16    -0.01   0.00  -0.00
    25   1    -0.03  -0.03  -0.11    -0.02  -0.14  -0.21     0.00   0.00   0.01
    26   6    -0.05  -0.12  -0.01    -0.01  -0.02   0.05     0.00   0.00  -0.00
    27   1     0.02   0.34   0.06     0.01   0.06  -0.05    -0.00  -0.02   0.00
    28   1     0.38  -0.32  -0.04     0.08  -0.06  -0.09    -0.02   0.01  -0.00
    29   6    -0.12  -0.04  -0.03     0.05  -0.09   0.07     0.00   0.00  -0.00
    30   1    -0.10   0.07   0.05     0.05  -0.07   0.08     0.00   0.00  -0.01
    31   6     0.02   0.01   0.10    -0.02  -0.02  -0.20     0.01  -0.00   0.00
    32   1    -0.02  -0.04   0.17    -0.05   0.13  -0.37    -0.08  -0.00   0.01
    33   6    -0.02  -0.01   0.05     0.00   0.01  -0.10     0.01   0.00   0.00
    34   6     0.00  -0.05  -0.01    -0.00   0.12   0.01    -0.07  -0.00   0.00
    35   1     0.03  -0.04  -0.04    -0.03   0.10   0.06     0.46   0.02  -0.03
    36   6    -0.00   0.00  -0.05     0.00  -0.00   0.09    -0.00   0.00   0.00
    37   1    -0.03   0.06  -0.01     0.02  -0.12   0.01    -0.12  -0.00   0.01
    38   6    -0.00   0.02  -0.05     0.00  -0.03   0.09     0.11   0.00  -0.01
    39   1    -0.03   0.00  -0.04     0.02  -0.00   0.07    -0.50  -0.03   0.04
                     37                     38                     39
                      B                      A                      A
 Frequencies --    828.3827               832.4511               852.6933
 Red. masses --      1.3278                 3.5105                 1.7863
 Frc consts  --      0.5369                 1.4333                 0.7652
 IR Inten    --      1.0153                34.8498                13.9749
 RamAct Fr= 1--      6.6629                57.3894                17.2401
  Dep-P Fr= 1--      0.7500                 0.2046                 0.1484
  Dep-U Fr= 1--      0.8571                 0.3397                 0.2584
 Alpha2 Fr= 1--      0.0000                 0.7699                 0.2676
 Beta2  Fr= 1--      0.9518                 3.2494                 0.7424
 AlphaG Fr= 1--     -0.0000                 8.1499                -9.6442
 Gamma2 Fr= 1--     11.0773               -37.9964               -30.4762
 Delta2 Fr= 1--     -0.0353                 1.3642                 2.2090
 Raman1 Fr= 1--      26.651                229.558                 68.961
 ROA1   Fr= 1--    1062.292              -3604.003              -2855.027
 CID1   Fr= 1--      39.859                -15.700                -41.401
 Raman2 Fr= 1--      11.422                 38.993                  8.909
 ROA2   Fr= 1--     266.138               -922.828               -749.101
 CID2   Fr= 1--      23.300                -23.666                -84.082
 Raman3 Fr= 1--      22.844                 77.987                 17.818
 ROA3   Fr= 1--    1062.292              -3604.003              -2855.027
 CID3   Fr= 1--      46.502                -46.213               -160.229
 RC180  Fr= 1--       0.714                 -0.321                 -0.483
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00  -0.00   0.00     0.00  -0.00   0.02     0.00  -0.00  -0.00
     2   7    -0.02  -0.00  -0.00    -0.00  -0.02  -0.03     0.00   0.01   0.00
     3   7    -0.01  -0.00  -0.00    -0.01   0.00  -0.07     0.01  -0.01   0.02
     4   7    -0.01  -0.00   0.00     0.01  -0.00  -0.07    -0.01   0.01   0.02
     5   7    -0.02  -0.00   0.00     0.00   0.02  -0.03    -0.00  -0.01   0.00
     6   6     0.08   0.00   0.00     0.01  -0.03  -0.08    -0.01   0.00   0.01
     7   1    -0.42  -0.02  -0.03    -0.02  -0.01  -0.06     0.04   0.00   0.01
     8   6     0.02   0.00   0.00     0.00  -0.00  -0.07     0.01  -0.00   0.01
     9   1    -0.23  -0.01  -0.01     0.00  -0.12   0.00    -0.03   0.02  -0.00
    10   6    -0.08  -0.00  -0.00    -0.01   0.11  -0.00    -0.00  -0.02  -0.00
    11   1     0.50   0.03   0.03     0.01   0.10  -0.02     0.02  -0.02   0.00
    12   6     0.01  -0.00   0.00     0.00   0.01   0.08    -0.01   0.00  -0.01
    13   6     0.01  -0.00   0.00    -0.01  -0.04   0.15     0.01  -0.00  -0.02
    14   1    -0.08   0.00  -0.00    -0.06   0.10   0.31    -0.02  -0.05  -0.07
    15   6     0.00  -0.00  -0.00     0.02  -0.05  -0.09    -0.04   0.05   0.01
    16   1     0.00   0.00   0.00     0.01  -0.07  -0.13    -0.03   0.09   0.01
    17   6     0.00  -0.00  -0.00    -0.02  -0.13  -0.04     0.05  -0.02  -0.07
    18   1    -0.00   0.00   0.00     0.26  -0.26  -0.12    -0.10   0.04  -0.20
    19   1     0.00  -0.00   0.00     0.03   0.15   0.05     0.02  -0.18  -0.28
    20   6    -0.00   0.00  -0.00    -0.08  -0.09   0.09     0.01  -0.08   0.11
    21   1    -0.00  -0.01   0.01    -0.07  -0.04   0.17    -0.02  -0.01  -0.28
    22   1     0.01   0.00  -0.00    -0.03  -0.12   0.05    -0.36  -0.20   0.19
    23   6    -0.00   0.00   0.00     0.08   0.09   0.09    -0.01   0.08   0.11
    24   1     0.01   0.00   0.00     0.03   0.12   0.05     0.36   0.20   0.19
    25   1    -0.00  -0.01  -0.01     0.07   0.04   0.17     0.02   0.01  -0.28
    26   6     0.00  -0.00   0.00     0.02   0.13  -0.04    -0.05   0.02  -0.07
    27   1     0.00  -0.00  -0.00    -0.03  -0.15   0.05    -0.02   0.18  -0.28
    28   1    -0.00   0.00  -0.00    -0.26   0.26  -0.12     0.10  -0.04  -0.20
    29   6     0.00  -0.00   0.00    -0.02   0.05  -0.09     0.04  -0.05   0.01
    30   1     0.00   0.00  -0.00    -0.01   0.07  -0.13     0.03  -0.09   0.01
    31   6     0.01  -0.00  -0.00     0.01   0.04   0.15    -0.01   0.00  -0.02
    32   1    -0.08   0.00   0.00     0.06  -0.10   0.31     0.02   0.05  -0.07
    33   6     0.01  -0.00  -0.00    -0.00  -0.01   0.08     0.01  -0.00  -0.01
    34   6    -0.08  -0.00   0.00     0.01  -0.11  -0.00     0.00   0.02  -0.00
    35   1     0.50   0.03  -0.03    -0.01  -0.10  -0.02    -0.02   0.02   0.00
    36   6     0.02   0.00  -0.00    -0.00   0.00  -0.07    -0.01   0.00   0.01
    37   1    -0.23  -0.01   0.01    -0.00   0.12   0.00     0.03  -0.02  -0.00
    38   6     0.08   0.00  -0.00    -0.01   0.03  -0.08     0.01  -0.00   0.01
    39   1    -0.42  -0.02   0.03     0.02   0.01  -0.06    -0.04  -0.00   0.01
                     40                     41                     42
                      A                      B                      B
 Frequencies --    859.3042               867.2933               882.5731
 Red. masses --      1.3650                 1.3610                 1.8945
 Frc consts  --      0.5938                 0.6032                 0.8695
 IR Inten    --      0.7634                 4.7569                 3.3158
 RamAct Fr= 1--      6.4703                 1.6442                 0.2104
  Dep-P Fr= 1--      0.7015                 0.7500                 0.7500
  Dep-U Fr= 1--      0.8245                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0055                 0.0000                 0.0000
 Beta2  Fr= 1--      0.8892                 0.2349                 0.0301
 AlphaG Fr= 1--     -0.0492                -0.0000                -0.0000
 Gamma2 Fr= 1--      1.8502                 2.0448                -6.1707
 Delta2 Fr= 1--      0.8473                 0.2847                 0.7846
 Raman1 Fr= 1--      25.881                  6.577                  0.841
 ROA1   Fr= 1--     204.730                205.411               -567.275
 CID1   Fr= 1--       7.910                 31.233               -674.139
 Raman2 Fr= 1--      10.670                  2.819                  0.361
 ROA2   Fr= 1--      37.626                 46.798               -154.373
 CID2   Fr= 1--       3.526                 16.603               -428.058
 Raman3 Fr= 1--      21.340                  5.637                  0.721
 ROA3   Fr= 1--     204.730                205.411               -567.275
 CID3   Fr= 1--       9.594                 36.439               -786.495
 RC180  Fr= 1--       0.649                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     2   7    -0.01   0.00   0.00     0.01   0.00   0.00    -0.00  -0.00  -0.01
     3   7     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.01  -0.09
     4   7    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.01   0.09
     5   7     0.01  -0.00   0.00     0.01   0.00  -0.00    -0.00  -0.00   0.01
     6   6     0.07   0.00   0.01    -0.09  -0.00  -0.00     0.00  -0.00  -0.03
     7   1    -0.39  -0.03  -0.03     0.51   0.02   0.03     0.00  -0.00  -0.03
     8   6    -0.08  -0.00  -0.00     0.08   0.00   0.00     0.00   0.01  -0.01
     9   1     0.43   0.03   0.02    -0.37  -0.02  -0.02    -0.01  -0.05   0.02
    10   6     0.06   0.00   0.00    -0.05  -0.00  -0.00    -0.00   0.04   0.01
    11   1    -0.38  -0.02  -0.02     0.29   0.01   0.02     0.01   0.04   0.02
    12   6    -0.01  -0.00  -0.00     0.01   0.00   0.00     0.00  -0.01   0.02
    13   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.01  -0.05   0.04
    14   1     0.03  -0.00  -0.00    -0.01  -0.00  -0.00     0.00   0.01   0.11
    15   6    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.05  -0.06
    16   1    -0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.15  -0.19
    17   6     0.00  -0.00  -0.01     0.00  -0.00  -0.00    -0.04  -0.02   0.04
    18   1    -0.00  -0.00  -0.02    -0.00   0.00   0.00     0.17  -0.12  -0.02
    19   1     0.00  -0.00  -0.01     0.00  -0.00   0.00    -0.01   0.19  -0.03
    20   6    -0.00  -0.01   0.01    -0.00   0.00  -0.00     0.06  -0.05   0.09
    21   1    -0.00  -0.00  -0.01    -0.00  -0.00   0.00     0.04   0.33  -0.16
    22   1    -0.02  -0.01   0.01     0.00   0.00  -0.00    -0.32  -0.04   0.25
    23   6     0.00   0.01   0.01    -0.00   0.00   0.00     0.06  -0.05  -0.09
    24   1     0.02   0.01   0.01     0.00   0.00   0.00    -0.32  -0.04  -0.25
    25   1     0.00   0.00  -0.01    -0.00  -0.00  -0.00     0.04   0.33   0.16
    26   6    -0.00   0.00  -0.01     0.00  -0.00   0.00    -0.04  -0.02  -0.04
    27   1    -0.00   0.00  -0.01     0.00  -0.00  -0.00    -0.01   0.19   0.03
    28   1     0.00   0.00  -0.02    -0.00   0.00  -0.00     0.17  -0.12   0.02
    29   6     0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00   0.05   0.06
    30   1     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.15   0.19
    31   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.01  -0.05  -0.04
    32   1    -0.03   0.00  -0.00    -0.01  -0.00   0.00     0.00   0.01  -0.11
    33   6     0.01   0.00  -0.00     0.01   0.00  -0.00     0.00  -0.01  -0.02
    34   6    -0.06  -0.00   0.00    -0.05  -0.00   0.00    -0.00   0.04  -0.01
    35   1     0.38   0.02  -0.02     0.29   0.01  -0.02     0.01   0.04  -0.02
    36   6     0.08   0.00  -0.00     0.08   0.00  -0.00     0.00   0.01   0.01
    37   1    -0.43  -0.03   0.02    -0.37  -0.02   0.02    -0.01  -0.05  -0.02
    38   6    -0.07  -0.00   0.01    -0.09  -0.00   0.00     0.00  -0.00   0.03
    39   1     0.39   0.03  -0.03     0.51   0.02  -0.03     0.00  -0.00   0.03
                     43                     44                     45
                      A                      B                      A
 Frequencies --    898.9353               922.0811               923.8041
 Red. masses --      2.1004                 4.6200                 4.5902
 Frc consts  --      1.0000                 2.3144                 2.3080
 IR Inten    --      2.8552                 1.7102                 3.9066
 RamAct Fr= 1--     18.3462                99.3340                78.1163
  Dep-P Fr= 1--      0.3041                 0.7500                 0.3319
  Dep-U Fr= 1--      0.4663                 0.8571                 0.4983
 Alpha2 Fr= 1--      0.1859                 0.0000                 0.7266
 Beta2  Fr= 1--      1.4259                14.1906                 6.4882
 AlphaG Fr= 1--     -5.5201                 0.0000               -30.3645
 Gamma2 Fr= 1--    -20.7719              -104.9363              -270.8201
 Delta2 Fr= 1--      0.5341                -6.2317                 2.2625
 Raman1 Fr= 1--      73.385                397.336                312.465
 ROA1   Fr= 1--   -1977.008             -10273.302             -25926.327
 CID1   Fr= 1--     -26.940                -25.855                -82.973
 Raman2 Fr= 1--      17.110                170.287                 77.858
 ROA2   Fr= 1--    -502.797              -2468.619              -6517.782
 CID2   Fr= 1--     -29.386                -14.497                -83.713
 Raman3 Fr= 1--      34.221                340.574                155.717
 ROA3   Fr= 1--   -1977.008             -10273.302             -25926.327
 CID3   Fr= 1--     -57.772                -30.165               -166.497
 RC180  Fr= 1--      -0.067                  0.714                 -0.003
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00   0.01    -0.00   0.01   0.00     0.00  -0.00   0.01
     2   7     0.00  -0.00  -0.00     0.01  -0.02  -0.13     0.01  -0.02  -0.13
     3   7     0.01   0.00  -0.06    -0.00  -0.01  -0.00    -0.00  -0.01   0.00
     4   7    -0.01  -0.00  -0.06    -0.00  -0.01   0.00     0.00   0.01   0.00
     5   7    -0.00   0.00  -0.00     0.01  -0.02   0.13    -0.01   0.02  -0.13
     6   6    -0.00  -0.00  -0.02     0.00   0.14  -0.18     0.01   0.14  -0.18
     7   1     0.01   0.00  -0.01     0.02   0.04  -0.28     0.00   0.03  -0.29
     8   6    -0.00   0.00  -0.01    -0.02   0.13   0.18    -0.02   0.13   0.18
     9   1     0.02  -0.04   0.02    -0.02   0.02   0.25    -0.01   0.02   0.25
    10   6     0.00   0.04   0.01     0.00  -0.14   0.07     0.00  -0.14   0.07
    11   1    -0.03   0.04   0.01     0.02  -0.25  -0.32     0.02  -0.25  -0.32
    12   6    -0.02  -0.00   0.02     0.00  -0.11   0.02     0.00  -0.11   0.01
    13   6     0.04  -0.02   0.03     0.01  -0.01   0.05     0.01  -0.01   0.05
    14   1    -0.17   0.06   0.10    -0.06   0.05   0.13    -0.05   0.06   0.13
    15   6    -0.12  -0.02  -0.05    -0.00   0.00   0.00     0.00  -0.00  -0.00
    16   1    -0.10   0.09  -0.14    -0.01  -0.02   0.01     0.00  -0.00  -0.01
    17   6     0.02  -0.02   0.08     0.01   0.01   0.00    -0.00  -0.00  -0.00
    18   1    -0.01   0.00   0.42    -0.03   0.02   0.02     0.00  -0.00  -0.00
    19   1     0.01  -0.07  -0.19     0.00  -0.03   0.00     0.00   0.00   0.00
    20   6     0.10   0.07  -0.00    -0.00  -0.00  -0.01    -0.00  -0.00   0.00
    21   1     0.08   0.07  -0.27    -0.00  -0.04  -0.00    -0.00  -0.00   0.00
    22   1    -0.14   0.16   0.15     0.02   0.00  -0.01     0.00  -0.01  -0.00
    23   6    -0.10  -0.07  -0.00    -0.00  -0.00   0.01     0.00   0.00   0.00
    24   1     0.14  -0.16   0.15     0.02   0.00   0.01    -0.00   0.01  -0.00
    25   1    -0.08  -0.07  -0.27    -0.00  -0.04   0.00     0.00   0.00   0.00
    26   6    -0.02   0.02   0.08     0.01   0.01  -0.00     0.00   0.00  -0.00
    27   1    -0.01   0.07  -0.19     0.00  -0.03  -0.00    -0.00  -0.00   0.00
    28   1     0.01  -0.00   0.42    -0.03   0.02  -0.02    -0.00   0.00  -0.00
    29   6     0.12   0.02  -0.05    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    30   1     0.10  -0.09  -0.14    -0.01  -0.02  -0.01    -0.00   0.00  -0.01
    31   6    -0.04   0.02   0.03     0.01  -0.01  -0.05    -0.01   0.01   0.05
    32   1     0.17  -0.06   0.10    -0.06   0.05  -0.13     0.05  -0.06   0.13
    33   6     0.02   0.00   0.02     0.00  -0.11  -0.02    -0.00   0.11   0.01
    34   6    -0.00  -0.04   0.01     0.00  -0.14  -0.07    -0.00   0.14   0.07
    35   1     0.03  -0.04   0.01     0.02  -0.25   0.32    -0.02   0.25  -0.32
    36   6     0.00  -0.00  -0.01    -0.02   0.13  -0.18     0.02  -0.13   0.18
    37   1    -0.02   0.04   0.02    -0.02   0.02  -0.25     0.01  -0.02   0.25
    38   6     0.00   0.00  -0.02     0.00   0.14   0.18    -0.01  -0.14  -0.18
    39   1    -0.01  -0.00  -0.01     0.02   0.04   0.28    -0.00  -0.03  -0.29
                     46                     47                     48
                      B                      B                      A
 Frequencies --    943.0352               959.2096               960.7671
 Red. masses --      1.8257                 1.6034                 1.4773
 Frc consts  --      0.9566                 0.8692                 0.8034
 IR Inten    --      6.5759                11.6951                 4.8305
 RamAct Fr= 1--      9.2909                 3.5368                 2.2201
  Dep-P Fr= 1--      0.7500                 0.7500                 0.4203
  Dep-U Fr= 1--      0.8571                 0.8571                 0.5918
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0153
 Beta2  Fr= 1--      1.3273                 0.5053                 0.2190
 AlphaG Fr= 1--     -0.0000                 0.0000                12.5530
 Gamma2 Fr= 1--    -41.4079                62.4572                59.3859
 Delta2 Fr= 1--      1.0417                -0.5272                 1.2925
 Raman1 Fr= 1--      37.164                 14.147                  8.881
 ROA1   Fr= 1--   -3941.826               5979.019               5742.407
 CID1   Fr= 1--    -106.066                422.632                646.628
 Raman2 Fr= 1--      15.927                  6.063                  2.628
 ROA2   Fr= 1--   -1002.124               1503.190               1414.922
 CID2   Fr= 1--     -62.919                247.926                538.422
 Raman3 Fr= 1--      31.855                 12.126                  5.256
 ROA3   Fr= 1--   -3941.826               5979.019               5742.407
 CID3   Fr= 1--    -123.744                493.070               1092.582
 RC180  Fr= 1--       0.714                  0.714                  0.184
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     2   7    -0.00  -0.00  -0.00     0.00  -0.01  -0.00     0.00  -0.00  -0.00
     3   7    -0.01   0.01   0.08     0.03   0.01  -0.03     0.04   0.00   0.00
     4   7    -0.01   0.01  -0.08     0.03   0.01   0.03    -0.04  -0.00   0.00
     5   7    -0.00  -0.00   0.00     0.00  -0.01   0.00    -0.00   0.00  -0.00
     6   6     0.00   0.00   0.01     0.01   0.00  -0.01     0.00   0.00  -0.00
     7   1    -0.02   0.00   0.00    -0.05   0.01   0.00    -0.04   0.00  -0.01
     8   6    -0.00   0.00   0.01     0.00  -0.00  -0.00     0.00   0.00   0.00
     9   1    -0.01   0.04  -0.02    -0.01  -0.04   0.02    -0.01  -0.02   0.01
    10   6    -0.00  -0.03  -0.01    -0.01   0.02   0.00    -0.01   0.00  -0.00
    11   1     0.02  -0.04  -0.05     0.05   0.02  -0.00     0.06  -0.00  -0.02
    12   6     0.01   0.00  -0.01     0.04  -0.00   0.01     0.04  -0.00   0.01
    13   6    -0.04   0.06  -0.01    -0.12  -0.01  -0.00    -0.13  -0.00  -0.01
    14   1     0.18   0.02  -0.04     0.60   0.02   0.09     0.67   0.00   0.07
    15   6     0.05  -0.05   0.01    -0.01  -0.01  -0.00    -0.02   0.00  -0.01
    16   1     0.07   0.15  -0.06    -0.03  -0.14  -0.01    -0.02   0.02  -0.08
    17   6    -0.11  -0.02   0.01     0.01   0.07   0.04    -0.01  -0.01   0.01
    18   1     0.27  -0.19   0.07    -0.14   0.14   0.08     0.02  -0.02   0.06
    19   1    -0.04   0.37   0.10    -0.01  -0.09   0.07    -0.00   0.02  -0.07
    20   6     0.04   0.00  -0.07     0.01  -0.04  -0.01     0.02   0.01   0.00
    21   1     0.05   0.25   0.07     0.01  -0.07  -0.06     0.02   0.01  -0.06
    22   1     0.00  -0.18  -0.16    -0.02  -0.10  -0.04    -0.04   0.03   0.04
    23   6     0.04   0.00   0.07     0.01  -0.04   0.01    -0.02  -0.01   0.00
    24   1     0.00  -0.18   0.16    -0.02  -0.10   0.04     0.04  -0.03   0.04
    25   1     0.05   0.25  -0.07     0.01  -0.07   0.06    -0.02  -0.01  -0.06
    26   6    -0.11  -0.02  -0.01     0.01   0.07  -0.04     0.01   0.01   0.01
    27   1    -0.04   0.37  -0.10    -0.01  -0.09  -0.07     0.00  -0.02  -0.07
    28   1     0.27  -0.19  -0.07    -0.14   0.14  -0.08    -0.02   0.02   0.06
    29   6     0.05  -0.05  -0.01    -0.01  -0.01   0.00     0.02  -0.00  -0.01
    30   1     0.07   0.15   0.06    -0.03  -0.14   0.01     0.02  -0.02  -0.08
    31   6    -0.04   0.06   0.01    -0.12  -0.01   0.00     0.13   0.00  -0.01
    32   1     0.18   0.02   0.04     0.60   0.02  -0.09    -0.67  -0.00   0.07
    33   6     0.01   0.00   0.01     0.04  -0.00  -0.01    -0.04   0.00   0.01
    34   6    -0.00  -0.03   0.01    -0.01   0.02  -0.00     0.01  -0.00  -0.00
    35   1     0.02  -0.04   0.05     0.05   0.02   0.00    -0.06   0.00  -0.02
    36   6    -0.00   0.00  -0.01     0.00  -0.00   0.00    -0.00  -0.00   0.00
    37   1    -0.01   0.04   0.02    -0.01  -0.04  -0.02     0.01   0.02   0.01
    38   6     0.00   0.00  -0.01     0.01   0.00   0.01    -0.00  -0.00  -0.00
    39   1    -0.02   0.00  -0.00    -0.05   0.01  -0.00     0.04  -0.00  -0.01
                     49                     50                     51
                      B                      B                      A
 Frequencies --    962.9280              1007.2084              1012.3833
 Red. masses --      2.0879                 2.1310                 2.2758
 Frc consts  --      1.1406                 1.2737                 1.3743
 IR Inten    --      3.0803                16.1337                16.0644
 RamAct Fr= 1--     11.8261                 8.6949               283.6707
  Dep-P Fr= 1--      0.7500                 0.7500                 0.2139
  Dep-U Fr= 1--      0.8571                 0.8571                 0.3524
 Alpha2 Fr= 1--      0.0000                 0.0000                 3.7124
 Beta2  Fr= 1--      1.6894                 1.2421                16.6589
 AlphaG Fr= 1--      0.0000                 0.0000                40.9549
 Gamma2 Fr= 1--     55.3956                72.4563                 8.4248
 Delta2 Fr= 1--      0.8209                10.5651               -31.9391
 Raman1 Fr= 1--      47.304                 34.780               1134.683
 ROA1   Fr= 1--    5344.244               7293.887               -213.266
 CID1   Fr= 1--     112.975                209.716                 -0.188
 Raman2 Fr= 1--      20.273                 14.906                199.907
 ROA2   Fr= 1--    1322.927               1654.430                457.709
 CID2   Fr= 1--      65.254                110.994                  2.290
 Raman3 Fr= 1--      40.547                 29.811                399.814
 ROA3   Fr= 1--    5344.244               7293.887               -213.266
 CID3   Fr= 1--     131.805                244.669                 -0.533
 RC180  Fr= 1--       0.714                  0.714                 -0.295
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00     0.00  -0.02   0.00    -0.00   0.00  -0.00
     2   7    -0.00  -0.01   0.01    -0.01   0.16  -0.01    -0.01   0.17  -0.01
     3   7    -0.02   0.00  -0.04    -0.00   0.01  -0.01    -0.00   0.01   0.00
     4   7    -0.02   0.00   0.04    -0.00   0.01   0.01     0.00  -0.01   0.00
     5   7    -0.00  -0.01  -0.01    -0.01   0.16   0.01     0.01  -0.17  -0.01
     6   6    -0.00  -0.00  -0.00    -0.00  -0.06   0.05    -0.00  -0.06   0.05
     7   1     0.03   0.02   0.01     0.03  -0.37  -0.24     0.05  -0.35  -0.23
     8   6    -0.00   0.00  -0.01     0.00   0.01   0.00     0.00  -0.00  -0.00
     9   1     0.01  -0.02   0.01    -0.01   0.38  -0.23    -0.01   0.40  -0.25
    10   6     0.01   0.02   0.01     0.01  -0.08  -0.03     0.01  -0.10  -0.04
    11   1    -0.04   0.03   0.04     0.01  -0.10  -0.07     0.01  -0.11  -0.06
    12   6    -0.02  -0.00  -0.00     0.00   0.00  -0.00     0.00   0.01  -0.00
    13   6     0.07   0.00   0.00    -0.01  -0.02   0.06    -0.01  -0.01   0.07
    14   1    -0.39   0.05   0.02    -0.00   0.07   0.17    -0.01   0.07   0.17
    15   6     0.01  -0.04   0.01    -0.00   0.00  -0.02     0.00  -0.01  -0.03
    16   1     0.01  -0.08   0.03    -0.00  -0.00  -0.03     0.00  -0.00  -0.03
    17   6    -0.03   0.12   0.10     0.00   0.00   0.02     0.00  -0.01   0.00
    18   1    -0.12   0.17   0.21    -0.01   0.01   0.07     0.01  -0.02   0.04
    19   1    -0.04  -0.00   0.23     0.00  -0.02   0.02     0.00  -0.00   0.01
    20   6     0.04  -0.08  -0.07     0.00  -0.01  -0.00     0.00   0.00   0.01
    21   1     0.04   0.00  -0.08     0.00  -0.03  -0.02     0.00   0.01   0.01
    22   1    -0.04  -0.32  -0.18     0.00  -0.02  -0.01    -0.00   0.01   0.01
    23   6     0.04  -0.08   0.07     0.00  -0.01   0.00    -0.00  -0.00   0.01
    24   1    -0.04  -0.32   0.18     0.00  -0.02   0.01     0.00  -0.01   0.01
    25   1     0.04   0.00   0.08     0.00  -0.03   0.02    -0.00  -0.01   0.01
    26   6    -0.03   0.12  -0.10     0.00   0.00  -0.02    -0.00   0.01   0.00
    27   1    -0.04  -0.00  -0.23     0.00  -0.02  -0.02    -0.00   0.00   0.01
    28   1    -0.12   0.17  -0.21    -0.01   0.01  -0.07    -0.01   0.02   0.04
    29   6     0.01  -0.04  -0.01    -0.00   0.00   0.02    -0.00   0.01  -0.03
    30   1     0.01  -0.08  -0.03    -0.00  -0.00   0.03    -0.00   0.00  -0.03
    31   6     0.07   0.00  -0.00    -0.01  -0.02  -0.06     0.01   0.01   0.07
    32   1    -0.39   0.05  -0.02    -0.00   0.07  -0.17     0.01  -0.07   0.17
    33   6    -0.02  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.01  -0.00
    34   6     0.01   0.02  -0.01     0.01  -0.08   0.03    -0.01   0.10  -0.04
    35   1    -0.04   0.03  -0.04     0.01  -0.10   0.07    -0.01   0.11  -0.06
    36   6    -0.00   0.00   0.01     0.00   0.01  -0.00    -0.00   0.00  -0.00
    37   1     0.01  -0.02  -0.01    -0.01   0.38   0.23     0.01  -0.40  -0.25
    38   6    -0.00  -0.00   0.00    -0.00  -0.06  -0.05     0.00   0.06   0.05
    39   1     0.03   0.02  -0.01     0.03  -0.37   0.24    -0.05   0.35  -0.23
                     52                     53                     54
                      B                      B                      A
 Frequencies --   1061.9465              1063.6222              1064.2156
 Red. masses --      1.4776                 1.5365                 1.3924
 Frc consts  --      0.9818                 1.0241                 0.9291
 IR Inten    --     47.5000                39.5892               146.9072
 RamAct Fr= 1--    164.0471               107.8562               182.7461
  Dep-P Fr= 1--      0.7500                 0.7500                 0.6217
  Dep-U Fr= 1--      0.8571                 0.8571                 0.7667
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.4283
 Beta2  Fr= 1--     23.4353                15.4080                23.3531
 AlphaG Fr= 1--      0.0000                -0.0000                 5.5176
 Gamma2 Fr= 1--   -244.0620              -288.6949              -119.7084
 Delta2 Fr= 1--     14.9440                -3.8500               -24.9420
 Raman1 Fr= 1--     656.189                431.425                730.985
 ROA1   Fr= 1--  -22951.743             -27837.914             -12290.154
 CID1   Fr= 1--     -34.977                -64.526                -16.813
 Raman2 Fr= 1--     281.224                184.896                280.238
 ROA2   Fr= 1--   -5977.040              -6897.878              -2673.467
 CID2   Fr= 1--     -21.254                -37.307                 -9.540
 Raman3 Fr= 1--     562.447                369.793                560.475
 ROA3   Fr= 1--  -22951.743             -27837.914             -12290.154
 CID3   Fr= 1--     -40.807                -75.280                -21.928
 RC180  Fr= 1--       0.714                  0.714                  0.533
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.01   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
     2   7     0.00  -0.05  -0.01    -0.00   0.04   0.01     0.00  -0.06  -0.01
     3   7     0.01  -0.01  -0.01     0.01   0.00  -0.01     0.00  -0.01  -0.01
     4   7     0.01  -0.01   0.01     0.01   0.00   0.01    -0.00   0.01  -0.01
     5   7     0.00  -0.05   0.01    -0.00   0.04  -0.01    -0.00   0.06  -0.01
     6   6     0.00   0.01  -0.03    -0.00   0.01   0.02     0.00   0.01  -0.04
     7   1    -0.01   0.05   0.01    -0.00   0.00   0.02    -0.00   0.04  -0.01
     8   6     0.00   0.03  -0.04     0.00  -0.04   0.03     0.00   0.05  -0.05
     9   1    -0.00   0.27  -0.18     0.00  -0.29   0.18    -0.00   0.37  -0.25
    10   6    -0.00  -0.02   0.06     0.00   0.02  -0.05    -0.00  -0.03   0.07
    11   1    -0.03   0.08   0.43     0.02  -0.05  -0.31    -0.03   0.09   0.52
    12   6     0.00  -0.01  -0.02    -0.00   0.00   0.01     0.00  -0.01  -0.02
    13   6    -0.01  -0.01   0.01     0.00  -0.02  -0.01    -0.00   0.00   0.01
    14   1     0.03   0.00   0.03     0.01  -0.04  -0.03     0.02   0.03   0.05
    15   6    -0.02   0.05   0.00    -0.03   0.06  -0.01     0.00   0.00   0.01
    16   1    -0.01   0.20  -0.10    -0.01   0.27  -0.08    -0.00  -0.00  -0.02
    17   6     0.00  -0.04   0.05     0.01  -0.05   0.06    -0.01   0.01   0.01
    18   1     0.05  -0.06   0.24     0.06  -0.07   0.31    -0.00   0.00   0.01
    19   1     0.01   0.01  -0.07     0.01   0.01  -0.06    -0.01   0.01  -0.01
    20   6     0.00   0.01  -0.05     0.00   0.01  -0.06     0.00  -0.01  -0.01
    21   1    -0.00  -0.20  -0.06    -0.00  -0.23  -0.07     0.00  -0.02  -0.03
    22   1     0.07   0.06  -0.05     0.08   0.06  -0.06    -0.01  -0.03  -0.01
    23   6     0.00   0.01   0.05     0.00   0.01   0.06    -0.00   0.01  -0.01
    24   1     0.07   0.06   0.05     0.08   0.06   0.06     0.01   0.03  -0.01
    25   1    -0.00  -0.20   0.06    -0.00  -0.23   0.07    -0.00   0.02  -0.03
    26   6     0.00  -0.04  -0.05     0.01  -0.05  -0.06     0.01  -0.01   0.01
    27   1     0.01   0.01   0.07     0.01   0.01   0.06     0.01  -0.01  -0.01
    28   1     0.05  -0.06  -0.24     0.06  -0.07  -0.31     0.00  -0.00   0.01
    29   6    -0.02   0.05  -0.00    -0.03   0.06   0.01    -0.00  -0.00   0.01
    30   1    -0.01   0.20   0.10    -0.01   0.27   0.08     0.00   0.00  -0.02
    31   6    -0.01  -0.01  -0.01     0.00  -0.02   0.01     0.00  -0.00   0.01
    32   1     0.03   0.00  -0.03     0.01  -0.04   0.03    -0.02  -0.03   0.05
    33   6     0.00  -0.01   0.02    -0.00   0.00  -0.01    -0.00   0.01  -0.02
    34   6    -0.00  -0.02  -0.06     0.00   0.02   0.05     0.00   0.03   0.07
    35   1    -0.03   0.08  -0.43     0.02  -0.05   0.31     0.03  -0.09   0.52
    36   6     0.00   0.03   0.04     0.00  -0.04  -0.03    -0.00  -0.05  -0.05
    37   1    -0.00   0.27   0.18     0.00  -0.29  -0.18     0.00  -0.37  -0.25
    38   6     0.00   0.01   0.03    -0.00   0.01  -0.02    -0.00  -0.01  -0.04
    39   1    -0.01   0.05  -0.01    -0.00   0.00  -0.02     0.00  -0.04  -0.01
                     55                     56                     57
                      A                      A                      B
 Frequencies --   1074.1941              1078.4917              1100.5498
 Red. masses --      4.0317                 1.7311                 1.9122
 Frc consts  --      2.7409                 1.1863                 1.3646
 IR Inten    --     12.6541                 0.6377                 5.8839
 RamAct Fr= 1--    277.3944                20.3847                63.8014
  Dep-P Fr= 1--      0.1581                 0.1525                 0.7500
  Dep-U Fr= 1--      0.2730                 0.2647                 0.8571
 Alpha2 Fr= 1--      4.2010                 0.3131                 0.0000
 Beta2  Fr= 1--     12.6212                 0.8993                 9.1145
 AlphaG Fr= 1--    115.0510                -1.6717                -0.0000
 Gamma2 Fr= 1--    221.5465                -6.7628              -172.6040
 Delta2 Fr= 1--     23.4938                -2.2711                -6.5917
 Raman1 Fr= 1--    1109.578                 81.539                255.206
 ROA1   Fr= 1--   22020.270               -721.899             -16780.921
 CID1   Fr= 1--      19.846                 -8.853                -65.754
 Raman2 Fr= 1--     151.454                 10.791                109.374
 ROA2   Fr= 1--    5129.166               -144.138              -4089.763
 CID2   Fr= 1--      33.866                -13.357                -37.393
 Raman3 Fr= 1--     302.908                 21.582                218.748
 ROA3   Fr= 1--   22020.270               -721.899             -16780.921
 CID3   Fr= 1--      72.696                -33.449                -76.714
 RC180  Fr= 1--      -0.454                 -0.471                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.01    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     2   7    -0.00   0.05   0.00     0.00  -0.01  -0.00    -0.00   0.05  -0.00
     3   7     0.04   0.02  -0.16     0.00   0.00   0.01     0.03   0.01  -0.07
     4   7    -0.04  -0.02  -0.16    -0.00  -0.00   0.01     0.03   0.01   0.07
     5   7     0.00  -0.05   0.00    -0.00   0.01  -0.00    -0.00   0.05   0.00
     6   6    -0.00   0.01  -0.00     0.00   0.00  -0.00    -0.00   0.04  -0.01
     7   1     0.01  -0.05  -0.06    -0.00   0.02   0.01    -0.01   0.09   0.04
     8   6     0.00  -0.01   0.01     0.00   0.00  -0.00     0.00  -0.04  -0.02
     9   1     0.01  -0.09   0.05     0.00   0.03  -0.02     0.01  -0.12   0.03
    10   6    -0.00   0.03  -0.00    -0.00  -0.01   0.01     0.00  -0.02   0.00
    11   1    -0.01   0.05   0.08    -0.00   0.00   0.05    -0.01   0.02   0.17
    12   6     0.00  -0.03  -0.01    -0.00   0.00  -0.00     0.00  -0.02  -0.01
    13   6     0.00  -0.12   0.01     0.00  -0.01   0.00    -0.00  -0.06   0.02
    14   1     0.01  -0.04   0.11     0.00  -0.04  -0.04     0.01  -0.00   0.09
    15   6    -0.02   0.22   0.12     0.02   0.05  -0.00    -0.03   0.08   0.08
    16   1     0.01   0.33   0.13     0.02   0.06   0.02    -0.05  -0.16   0.27
    17   6     0.01  -0.01   0.10     0.03  -0.06  -0.06    -0.00  -0.06   0.00
    18   1    -0.02   0.00  -0.28     0.04  -0.06  -0.26     0.05  -0.09  -0.20
    19   1     0.02   0.02   0.23     0.04  -0.01  -0.11     0.02   0.04   0.35
    20   6    -0.02  -0.08  -0.07    -0.00   0.14   0.05    -0.01   0.02  -0.06
    21   1    -0.01  -0.14  -0.04     0.01   0.24   0.21     0.02   0.23   0.19
    22   1     0.06   0.20   0.06     0.09   0.46   0.22     0.08  -0.08  -0.15
    23   6     0.02   0.08  -0.07     0.00  -0.14   0.05    -0.01   0.02   0.06
    24   1    -0.06  -0.20   0.06    -0.09  -0.46   0.22     0.08  -0.08   0.15
    25   1     0.01   0.14  -0.04    -0.01  -0.24   0.21     0.02   0.23  -0.19
    26   6    -0.01   0.01   0.10    -0.03   0.06  -0.06    -0.00  -0.06  -0.00
    27   1    -0.02  -0.02   0.23    -0.04   0.01  -0.11     0.02   0.04  -0.35
    28   1     0.02  -0.00  -0.28    -0.04   0.06  -0.26     0.05  -0.09   0.20
    29   6     0.02  -0.22   0.12    -0.02  -0.05  -0.00    -0.03   0.08  -0.08
    30   1    -0.01  -0.33   0.13    -0.02  -0.06   0.02    -0.05  -0.16  -0.27
    31   6    -0.00   0.12   0.01    -0.00   0.01   0.00    -0.00  -0.06  -0.02
    32   1    -0.01   0.04   0.11    -0.00   0.04  -0.04     0.01  -0.00  -0.09
    33   6    -0.00   0.03  -0.01     0.00  -0.00  -0.00     0.00  -0.02   0.01
    34   6     0.00  -0.03  -0.00     0.00   0.01   0.01     0.00  -0.02  -0.00
    35   1     0.01  -0.05   0.08     0.00  -0.00   0.05    -0.01   0.02  -0.17
    36   6    -0.00   0.01   0.01    -0.00  -0.00  -0.00     0.00  -0.04   0.02
    37   1    -0.01   0.09   0.05    -0.00  -0.03  -0.02     0.01  -0.12  -0.03
    38   6     0.00  -0.01  -0.00    -0.00  -0.00  -0.00    -0.00   0.04   0.01
    39   1    -0.01   0.05  -0.06     0.00  -0.02   0.01    -0.01   0.09  -0.04
                     58                     59                     60
                      B                      A                      A
 Frequencies --   1105.1744              1111.4035              1115.5841
 Red. masses --      2.4686                 2.2619                 2.7589
 Frc consts  --      1.7765                 1.6461                 2.0230
 IR Inten    --      1.6981                 2.1472                15.9117
 RamAct Fr= 1--     54.8438               534.4720               132.3769
  Dep-P Fr= 1--      0.7500                 0.4155                 0.3687
  Dep-U Fr= 1--      0.8571                 0.5871                 0.5388
 Alpha2 Fr= 1--      0.0000                 3.7417                 1.0925
 Beta2  Fr= 1--      7.8348                52.2992                11.8876
 AlphaG Fr= 1--      0.0000                11.9485                14.3468
 Gamma2 Fr= 1--     53.8069              -425.9056               -11.0661
 Delta2 Fr= 1--     43.5051               -40.1885               -12.7008
 Raman1 Fr= 1--     219.375               2137.888                529.508
 ROA1   Fr= 1--    6557.625             -42172.967              -1468.768
 CID1   Fr= 1--      29.892                -19.726                 -2.774
 Raman2 Fr= 1--      94.018                627.590                142.652
 ROA2   Fr= 1--     943.324              -9900.226               -163.979
 CID2   Fr= 1--      10.033                -15.775                 -1.150
 Raman3 Fr= 1--     188.036               1255.181                285.303
 ROA3   Fr= 1--    6557.625             -42172.967              -1468.768
 CID3   Fr= 1--      34.874                -33.599                 -5.148
 RC180  Fr= 1--       0.714                  0.174                  0.078
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00  -0.01  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     2   7    -0.00   0.10  -0.01    -0.00   0.10  -0.00     0.00   0.00   0.00
     3   7    -0.02   0.00   0.04     0.00   0.01  -0.01     0.03   0.01  -0.10
     4   7    -0.02   0.00  -0.04    -0.00  -0.01  -0.01    -0.03  -0.01  -0.10
     5   7    -0.00   0.10   0.01     0.00  -0.10  -0.00    -0.00  -0.00   0.00
     6   6    -0.01   0.12  -0.00    -0.00   0.13  -0.01     0.00  -0.04  -0.00
     7   1    -0.03   0.38   0.23    -0.04   0.36   0.19     0.02  -0.17  -0.12
     8   6     0.01  -0.11  -0.06     0.01  -0.11  -0.06    -0.00   0.03   0.02
     9   1     0.01  -0.25   0.01     0.01  -0.32   0.06    -0.00   0.05   0.02
    10   6     0.01  -0.11  -0.00     0.00  -0.09  -0.00    -0.00   0.05   0.00
    11   1    -0.01  -0.04   0.29    -0.02  -0.01   0.33    -0.00   0.05  -0.02
    12   6     0.00  -0.00  -0.02     0.00  -0.02  -0.02     0.00  -0.03   0.00
    13   6    -0.00   0.01   0.04    -0.00  -0.02   0.04    -0.00  -0.06  -0.01
    14   1    -0.03   0.10   0.15    -0.01   0.10   0.18     0.03   0.04   0.10
    15   6     0.02  -0.05  -0.05    -0.01  -0.03   0.02    -0.06  -0.08   0.16
    16   1     0.03   0.04  -0.09    -0.01  -0.06   0.07    -0.07  -0.27   0.32
    17   6     0.00   0.03  -0.01     0.01   0.00  -0.03     0.01   0.03  -0.10
    18   1    -0.03   0.05   0.07    -0.01   0.01   0.06    -0.07   0.08   0.10
    19   1    -0.01  -0.02  -0.13     0.00  -0.02  -0.04    -0.01  -0.03  -0.23
    20   6     0.00  -0.01   0.04    -0.01   0.02   0.01    -0.03   0.07   0.03
    21   1    -0.01  -0.06  -0.07    -0.01   0.03   0.04    -0.02   0.10   0.13
    22   1    -0.05   0.02   0.07     0.01  -0.07  -0.05     0.04  -0.22  -0.17
    23   6     0.00  -0.01  -0.04     0.01  -0.02   0.01     0.03  -0.07   0.03
    24   1    -0.05   0.02  -0.07    -0.01   0.07  -0.05    -0.04   0.22  -0.17
    25   1    -0.01  -0.06   0.07     0.01  -0.03   0.04     0.02  -0.10   0.13
    26   6     0.00   0.03   0.01    -0.01  -0.00  -0.03    -0.01  -0.03  -0.10
    27   1    -0.01  -0.02   0.13    -0.00   0.02  -0.04     0.01   0.03  -0.23
    28   1    -0.03   0.05  -0.07     0.01  -0.01   0.06     0.07  -0.08   0.10
    29   6     0.02  -0.05   0.05     0.01   0.03   0.02     0.06   0.08   0.16
    30   1     0.03   0.04   0.09     0.01   0.06   0.07     0.07   0.27   0.32
    31   6    -0.00   0.01  -0.04     0.00   0.02   0.04     0.00   0.06  -0.01
    32   1    -0.03   0.10  -0.15     0.01  -0.10   0.18    -0.03  -0.04   0.10
    33   6     0.00  -0.00   0.02    -0.00   0.02  -0.02    -0.00   0.03   0.00
    34   6     0.01  -0.11   0.00    -0.00   0.09  -0.00     0.00  -0.05   0.00
    35   1    -0.01  -0.04  -0.29     0.02   0.01   0.33     0.00  -0.05  -0.02
    36   6     0.01  -0.11   0.06    -0.01   0.11  -0.06     0.00  -0.03   0.02
    37   1     0.01  -0.25  -0.01    -0.01   0.32   0.06     0.00  -0.05   0.02
    38   6    -0.01   0.12   0.00     0.00  -0.13  -0.01    -0.00   0.04  -0.00
    39   1    -0.03   0.38  -0.23     0.04  -0.36   0.19    -0.02   0.17  -0.12
                     61                     62                     63
                      A                      B                      A
 Frequencies --   1153.1932              1174.2867              1230.0317
 Red. masses --      2.4488                 2.0806                 1.4807
 Frc consts  --      1.9187                 1.6904                 1.3199
 IR Inten    --     11.1596                 1.8121                 3.7457
 RamAct Fr= 1--     98.0476                33.9352               247.4062
  Dep-P Fr= 1--      0.1252                 0.7500                 0.1187
  Dep-U Fr= 1--      0.2226                 0.8571                 0.2122
 Alpha2 Fr= 1--      1.6131                 0.0000                 4.1369
 Beta2  Fr= 1--      3.6369                 4.8479                 8.7494
 AlphaG Fr= 1--    -31.9156                -0.0000                -7.6861
 Gamma2 Fr= 1--    -79.3546               -43.4144               -20.2977
 Delta2 Fr= 1--      4.4708                11.7672               -29.3794
 Raman1 Fr= 1--     392.190                135.741                989.625
 ROA1   Fr= 1--   -7474.970              -3791.228              -2888.719
 CID1   Fr= 1--     -19.060                -27.930                 -2.919
 Raman2 Fr= 1--      43.642                 58.175                104.993
 ROA2   Fr= 1--   -1940.276              -1136.083               -252.109
 CID2   Fr= 1--     -44.459                -19.529                 -2.401
 Raman3 Fr= 1--      87.285                116.349                209.987
 ROA3   Fr= 1--   -7474.970              -3791.228              -2888.719
 CID3   Fr= 1--     -85.639                -32.585                -13.757
 RC180  Fr= 1--      -0.555                  0.714                 -0.576
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
     2   7     0.00  -0.02  -0.01    -0.00   0.02   0.02    -0.00   0.01   0.04
     3   7     0.02   0.00   0.03     0.02   0.00  -0.06    -0.00  -0.02   0.02
     4   7    -0.02  -0.00   0.03     0.02   0.00   0.06     0.00   0.02   0.02
     5   7    -0.00   0.02  -0.01    -0.00   0.02  -0.02     0.00  -0.01   0.04
     6   6    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00  -0.01
     7   1    -0.01   0.02   0.02     0.01  -0.10  -0.10     0.02  -0.16  -0.16
     8   6     0.00   0.00   0.00    -0.00   0.01  -0.00    -0.00   0.02  -0.00
     9   1     0.00   0.06  -0.03     0.00  -0.11   0.07     0.00  -0.14   0.09
    10   6    -0.00  -0.00   0.00    -0.00   0.03  -0.01     0.00   0.02  -0.02
    11   1     0.00  -0.01  -0.01    -0.01   0.06   0.10    -0.01   0.06   0.14
    12   6    -0.00   0.01   0.01     0.00  -0.04  -0.01     0.00  -0.05  -0.02
    13   6    -0.00   0.01  -0.00    -0.00  -0.01  -0.02    -0.00   0.03  -0.02
    14   1     0.06  -0.04  -0.04    -0.00   0.17   0.19    -0.00   0.18   0.15
    15   6    -0.14   0.02  -0.08     0.03  -0.06   0.17    -0.05  -0.06  -0.01
    16   1    -0.12   0.10   0.09     0.06   0.15   0.18    -0.07  -0.24  -0.03
    17   6     0.14  -0.02   0.01    -0.06   0.03  -0.03     0.00   0.05   0.03
    18   1    -0.16   0.12   0.12     0.02  -0.00  -0.01    -0.08   0.08  -0.29
    19   1     0.10  -0.34   0.24    -0.06   0.14  -0.46    -0.02  -0.04  -0.03
    20   6    -0.13   0.01  -0.01     0.00   0.01   0.01    -0.02  -0.05  -0.01
    21   1    -0.10  -0.13   0.27    -0.01  -0.16  -0.13    -0.03  -0.11  -0.03
    22   1     0.18  -0.05  -0.16    -0.02   0.03   0.03     0.02   0.33   0.19
    23   6     0.13  -0.01  -0.01     0.00   0.01  -0.01     0.02   0.05  -0.01
    24   1    -0.18   0.05  -0.16    -0.02   0.03  -0.03    -0.02  -0.33   0.19
    25   1     0.10   0.13   0.27    -0.01  -0.16   0.13     0.03   0.11  -0.03
    26   6    -0.14   0.02   0.01    -0.06   0.03   0.03    -0.00  -0.05   0.03
    27   1    -0.10   0.34   0.24    -0.06   0.14   0.46     0.02   0.04  -0.03
    28   1     0.16  -0.12   0.12     0.02  -0.00   0.01     0.08  -0.08  -0.29
    29   6     0.14  -0.02  -0.08     0.03  -0.06  -0.17     0.05   0.06  -0.01
    30   1     0.12  -0.10   0.09     0.06   0.15  -0.18     0.07   0.24  -0.03
    31   6     0.00  -0.01  -0.00    -0.00  -0.01   0.02     0.00  -0.03  -0.02
    32   1    -0.06   0.04  -0.04    -0.00   0.17  -0.19     0.00  -0.18   0.15
    33   6     0.00  -0.01   0.01     0.00  -0.04   0.01    -0.00   0.05  -0.02
    34   6     0.00   0.00   0.00    -0.00   0.03   0.01    -0.00  -0.02  -0.02
    35   1    -0.00   0.01  -0.01    -0.01   0.06  -0.10     0.01  -0.06   0.14
    36   6    -0.00  -0.00   0.00    -0.00   0.01   0.00     0.00  -0.02  -0.00
    37   1    -0.00  -0.06  -0.03     0.00  -0.11  -0.07    -0.00   0.14   0.09
    38   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.00  -0.01
    39   1     0.01  -0.02   0.02     0.01  -0.10   0.10    -0.02   0.16  -0.16
                     64                     65                     66
                      B                      A                      A
 Frequencies --   1231.3838              1241.1498              1269.4838
 Red. masses --      1.6074                 1.5040                 1.3489
 Frc consts  --      1.4360                 1.3651                 1.2808
 IR Inten    --      0.9850                 6.4924                58.7724
 RamAct Fr= 1--    322.0106                74.4678               245.2158
  Dep-P Fr= 1--      0.7500                 0.5760                 0.1147
  Dep-U Fr= 1--      0.8571                 0.7309                 0.2058
 Alpha2 Fr= 1--      0.0000                 0.2436                 4.1408
 Beta2  Fr= 1--     46.0015                 9.0719                 8.4116
 AlphaG Fr= 1--     -0.0000                -6.5332               -47.6880
 Gamma2 Fr= 1--   -665.2291              -185.9230              -143.5996
 Delta2 Fr= 1--      1.2861               -16.6362               -15.5446
 Raman1 Fr= 1--    1288.042                297.871                980.863
 ROA1   Fr= 1--  -63820.839             -18380.965             -14282.988
 CID1   Fr= 1--     -49.549                -61.708                -14.562
 Raman2 Fr= 1--     552.018                108.863                100.939
 ROA2   Fr= 1--  -15975.788              -4329.062              -3322.033
 CID2   Fr= 1--     -28.941                -39.766                -32.911
 Raman3 Fr= 1--    1104.036                217.727                201.879
 ROA3   Fr= 1--  -63820.839             -18380.965             -14282.988
 CID3   Fr= 1--     -57.807                -84.422                -70.750
 RC180  Fr= 1--       0.714                  0.462                 -0.588
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     2   7     0.01  -0.01  -0.08     0.00  -0.01  -0.06    -0.00   0.00   0.00
     3   7     0.01   0.02  -0.05     0.01   0.01  -0.04     0.01   0.01   0.01
     4   7     0.01   0.02   0.05    -0.01  -0.01  -0.04    -0.01  -0.01   0.01
     5   7     0.01  -0.01   0.08    -0.00   0.01  -0.06     0.00  -0.00   0.00
     6   6    -0.00  -0.02   0.02     0.00  -0.01   0.01    -0.00   0.01  -0.00
     7   1    -0.03   0.30   0.33    -0.03   0.27   0.28     0.01  -0.06  -0.07
     8   6     0.00  -0.04   0.01     0.00  -0.03   0.00     0.00   0.00  -0.01
     9   1    -0.00   0.28  -0.18    -0.00   0.22  -0.15     0.00  -0.02   0.01
    10   6    -0.00  -0.02   0.03    -0.00  -0.02   0.03    -0.00   0.00  -0.01
    11   1     0.02  -0.11  -0.28     0.02  -0.10  -0.25    -0.00   0.02   0.07
    12   6    -0.01   0.07   0.04    -0.00   0.06   0.03    -0.00  -0.02   0.02
    13   6    -0.00  -0.03   0.02    -0.00  -0.02   0.02    -0.00   0.00  -0.00
    14   1     0.01  -0.14  -0.10     0.01  -0.08  -0.05     0.02  -0.05  -0.06
    15   6     0.01  -0.02   0.04    -0.04  -0.04   0.01    -0.06  -0.00  -0.03
    16   1     0.02   0.05   0.16    -0.06  -0.25   0.09    -0.06  -0.09   0.24
    17   6    -0.02   0.01  -0.00    -0.01   0.04   0.01    -0.02  -0.01  -0.03
    18   1     0.01  -0.01   0.01    -0.04   0.05  -0.20     0.02  -0.03  -0.17
    19   1    -0.02   0.05  -0.11    -0.02   0.01   0.02     0.01   0.03   0.50
    20   6     0.00   0.00   0.00     0.00  -0.04  -0.01     0.09   0.00   0.01
    21   1    -0.00  -0.04  -0.03    -0.00  -0.05  -0.04     0.09   0.27  -0.03
    22   1    -0.01  -0.00   0.00    -0.01   0.19   0.13    -0.09  -0.13  -0.00
    23   6     0.00   0.00  -0.00    -0.00   0.04  -0.01    -0.09  -0.00   0.01
    24   1    -0.01  -0.00  -0.00     0.01  -0.19   0.13     0.09   0.13  -0.00
    25   1    -0.00  -0.04   0.03     0.00   0.05  -0.04    -0.09  -0.27  -0.03
    26   6    -0.02   0.01   0.00     0.01  -0.04   0.01     0.02   0.01  -0.03
    27   1    -0.02   0.05   0.11     0.02  -0.01   0.02    -0.01  -0.03   0.50
    28   1     0.01  -0.01  -0.01     0.04  -0.05  -0.20    -0.02   0.03  -0.17
    29   6     0.01  -0.02  -0.04     0.04   0.04   0.01     0.06   0.00  -0.03
    30   1     0.02   0.05  -0.16     0.06   0.25   0.09     0.06   0.09   0.24
    31   6    -0.00  -0.03  -0.02     0.00   0.02   0.02     0.00  -0.00  -0.00
    32   1     0.01  -0.14   0.10    -0.01   0.08  -0.05    -0.02   0.05  -0.06
    33   6    -0.01   0.07  -0.04     0.00  -0.06   0.03     0.00   0.02   0.02
    34   6    -0.00  -0.02  -0.03     0.00   0.02   0.03     0.00  -0.00  -0.01
    35   1     0.02  -0.11   0.28    -0.02   0.10  -0.25     0.00  -0.02   0.07
    36   6     0.00  -0.04  -0.01    -0.00   0.03   0.00    -0.00  -0.00  -0.01
    37   1    -0.00   0.28   0.18     0.00  -0.22  -0.15    -0.00   0.02   0.01
    38   6    -0.00  -0.02  -0.02    -0.00   0.01   0.01     0.00  -0.01  -0.00
    39   1    -0.03   0.30  -0.33     0.03  -0.27   0.28    -0.01   0.06  -0.07
                     67                     68                     69
                      B                      B                      A
 Frequencies --   1270.9014              1291.2566              1297.8477
 Red. masses --      1.2804                 1.5055                 1.5203
 Frc consts  --      1.2185                 1.4790                 1.5088
 IR Inten    --     24.1828                88.2474                63.4680
 RamAct Fr= 1--     28.2076               557.6506              1745.9793
  Dep-P Fr= 1--      0.7500                 0.7500                 0.1174
  Dep-U Fr= 1--      0.8571                 0.8571                 0.2102
 Alpha2 Fr= 1--      0.0000                 0.0000                29.2844
 Beta2  Fr= 1--      4.0297                79.6644                61.1689
 AlphaG Fr= 1--      0.0000                -0.0000                60.9908
 Gamma2 Fr= 1--    -24.0771               -30.9436                62.2799
 Delta2 Fr= 1--      3.8120                69.3493                -1.2843
 Raman1 Fr= 1--     112.830               2230.602               6983.917
 ROA1   Fr= 1--   -2189.414               -751.410               5937.776
 CID1   Fr= 1--     -19.404                 -0.337                  0.850
 Raman2 Fr= 1--      48.356                955.972                734.027
 ROA2   Fr= 1--    -608.346              -1297.441               1504.993
 CID2   Fr= 1--     -12.581                 -1.357                  2.050
 Raman3 Fr= 1--      96.712               1911.945               1468.054
 ROA3   Fr= 1--   -2189.414               -751.410               5937.776
 CID3   Fr= 1--     -22.639                 -0.393                  4.045
 RC180  Fr= 1--       0.714                  0.714                 -0.580
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     2   7     0.00  -0.00  -0.01     0.00  -0.01  -0.03     0.00  -0.02  -0.05
     3   7     0.02   0.01   0.01    -0.00  -0.07   0.01     0.00  -0.06   0.02
     4   7     0.02   0.01  -0.01    -0.00  -0.07  -0.01    -0.00   0.06   0.02
     5   7     0.00  -0.00   0.01     0.00  -0.01   0.03    -0.00   0.02  -0.05
     6   6    -0.00   0.01   0.01     0.00  -0.05   0.03    -0.00  -0.04   0.04
     7   1     0.00  -0.03  -0.02    -0.02   0.14   0.22    -0.02   0.13   0.21
     8   6    -0.00  -0.00   0.01    -0.00   0.01   0.04    -0.00   0.01   0.05
     9   1     0.00   0.02  -0.00    -0.00   0.04   0.03    -0.00   0.06   0.03
    10   6    -0.00   0.01  -0.01    -0.00   0.01  -0.00    -0.00   0.03  -0.02
    11   1    -0.00   0.03   0.05     0.01  -0.01  -0.11     0.00   0.02  -0.05
    12   6    -0.00  -0.01   0.01     0.00   0.03  -0.08     0.00   0.02  -0.08
    13   6     0.00  -0.01  -0.01     0.00   0.01  -0.02     0.00  -0.00  -0.02
    14   1     0.02   0.00   0.00    -0.03   0.40   0.43    -0.03   0.41   0.45
    15   6    -0.03  -0.02  -0.01    -0.01   0.02   0.02    -0.00   0.01   0.01
    16   1     0.03   0.35   0.21    -0.02   0.02  -0.17     0.01   0.11  -0.01
    17   6     0.05   0.01  -0.05     0.02  -0.01  -0.00     0.01  -0.01  -0.01
    18   1    -0.05   0.05   0.32    -0.02   0.01  -0.03     0.01  -0.01  -0.04
    19   1     0.04  -0.11  -0.04     0.02  -0.04   0.04     0.01  -0.01   0.12
    20   6    -0.04  -0.01   0.04    -0.01  -0.00  -0.01     0.02   0.01   0.00
    21   1    -0.03   0.27   0.22    -0.00   0.08   0.07     0.02   0.09   0.01
    22   1    -0.04  -0.24  -0.10     0.02  -0.02  -0.03    -0.01  -0.06  -0.03
    23   6    -0.04  -0.01  -0.04    -0.01  -0.00   0.01    -0.02  -0.01   0.00
    24   1    -0.04  -0.24   0.10     0.02  -0.02   0.03     0.01   0.06  -0.03
    25   1    -0.03   0.27  -0.22    -0.00   0.08  -0.07    -0.02  -0.09   0.01
    26   6     0.05   0.01   0.05     0.02  -0.01   0.00    -0.01   0.01  -0.01
    27   1     0.04  -0.11   0.04     0.02  -0.04  -0.04    -0.01   0.01   0.12
    28   1    -0.05   0.05  -0.32    -0.02   0.01   0.03    -0.01   0.01  -0.04
    29   6    -0.03  -0.02   0.01    -0.01   0.02  -0.02     0.00  -0.01   0.01
    30   1     0.03   0.35  -0.21    -0.02   0.02   0.17    -0.01  -0.11  -0.01
    31   6     0.00  -0.01   0.01     0.00   0.01   0.02    -0.00   0.00  -0.02
    32   1     0.02   0.00  -0.00    -0.03   0.40  -0.43     0.03  -0.41   0.45
    33   6    -0.00  -0.01  -0.01     0.00   0.03   0.08    -0.00  -0.02  -0.08
    34   6    -0.00   0.01   0.01    -0.00   0.01   0.00     0.00  -0.03  -0.02
    35   1    -0.00   0.03  -0.05     0.01  -0.01   0.11    -0.00  -0.02  -0.05
    36   6    -0.00  -0.00  -0.01    -0.00   0.01  -0.04     0.00  -0.01   0.05
    37   1     0.00   0.02   0.00    -0.00   0.04  -0.03     0.00  -0.06   0.03
    38   6    -0.00   0.01  -0.01     0.00  -0.05  -0.03     0.00   0.04   0.04
    39   1     0.00  -0.03   0.02    -0.02   0.14  -0.22     0.02  -0.13   0.21
                     70                     71                     72
                      B                      A                      B
 Frequencies --   1310.3522              1321.9010              1325.6541
 Red. masses --      2.0136                 4.0998                 1.6353
 Frc consts  --      2.0370                 4.2209                 1.6932
 IR Inten    --     19.9305               249.3073                 0.4718
 RamAct Fr= 1--      7.0897              1067.8059                12.1364
  Dep-P Fr= 1--      0.7500                 0.7272                 0.7500
  Dep-U Fr= 1--      0.8571                 0.8421                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.4177                 0.0000
 Beta2  Fr= 1--      1.0128               149.8587                 1.7338
 AlphaG Fr= 1--     -0.0000               -44.8565                -0.0000
 Gamma2 Fr= 1--    -73.5007             -3023.9553                44.3743
 Delta2 Fr= 1--      0.9535               -97.5691                27.7829
 Raman1 Fr= 1--      28.359               4271.224                 48.546
 ROA1   Fr= 1--   -7025.554            -293421.917               5148.984
 CID1   Fr= 1--    -247.737                -68.697                106.065
 Raman2 Fr= 1--      12.154               1798.305                 20.805
 ROA2   Fr= 1--   -1771.645             -71794.374                842.719
 CID2   Fr= 1--    -145.769                -39.923                 40.505
 Raman3 Fr= 1--      24.308               3596.609                 41.610
 ROA3   Fr= 1--   -7025.554            -293421.917               5148.984
 CID3   Fr= 1--    -289.027                -81.583                123.742
 RC180  Fr= 1--       0.714                  0.684                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00    -0.00  -0.00  -0.01     0.00   0.00  -0.00
     2   7    -0.01  -0.01   0.10    -0.01  -0.04   0.20     0.00  -0.01  -0.07
     3   7    -0.01  -0.00  -0.02    -0.00  -0.03  -0.03    -0.01   0.00   0.03
     4   7    -0.01  -0.00   0.02     0.00   0.03  -0.03    -0.01   0.00  -0.03
     5   7    -0.01  -0.01  -0.10     0.01   0.04   0.20     0.00  -0.01   0.07
     6   6     0.00  -0.01  -0.06     0.01  -0.03  -0.12    -0.00   0.00   0.05
     7   1     0.00   0.02  -0.04     0.00   0.02  -0.08    -0.00  -0.01   0.05
     8   6     0.00   0.01  -0.03     0.00   0.03  -0.04    -0.00  -0.00   0.04
     9   1     0.00  -0.06   0.01     0.00  -0.12   0.04    -0.00   0.03   0.03
    10   6     0.00  -0.06   0.03     0.00  -0.11   0.05     0.00   0.03  -0.04
    11   1     0.02  -0.12  -0.16     0.02  -0.20  -0.25    -0.01   0.08   0.12
    12   6    -0.00   0.10  -0.05    -0.00   0.19  -0.12     0.00  -0.04  -0.00
    13   6    -0.00  -0.00   0.04    -0.01   0.01   0.06     0.00  -0.01  -0.01
    14   1    -0.00  -0.09  -0.06    -0.00   0.04   0.09    -0.01   0.04   0.05
    15   6     0.04   0.05   0.05    -0.04   0.03   0.04     0.05   0.06  -0.03
    16   1    -0.02  -0.35  -0.16    -0.08  -0.24  -0.31    -0.00  -0.41   0.23
    17   6     0.01  -0.02  -0.02     0.02  -0.01   0.01    -0.05  -0.01  -0.06
    18   1     0.03  -0.02   0.34    -0.03   0.01  -0.14     0.06  -0.06   0.42
    19   1     0.00  -0.01  -0.25     0.02  -0.02   0.08    -0.03   0.08   0.01
    20   6    -0.03   0.01   0.03     0.02   0.02  -0.00     0.01  -0.01   0.03
    21   1    -0.02   0.11   0.11     0.03   0.13   0.03    -0.00  -0.09  -0.08
    22   1    -0.03  -0.20  -0.09     0.00  -0.14  -0.09    -0.04   0.04   0.07
    23   6    -0.03   0.01  -0.03    -0.02  -0.02  -0.00     0.01  -0.01  -0.03
    24   1    -0.03  -0.20   0.09    -0.00   0.14  -0.09    -0.04   0.04  -0.07
    25   1    -0.02   0.11  -0.11    -0.03  -0.13   0.03    -0.00  -0.09   0.08
    26   6     0.01  -0.02   0.02    -0.02   0.01   0.01    -0.05  -0.01   0.06
    27   1     0.00  -0.01   0.25    -0.02   0.02   0.08    -0.03   0.08  -0.01
    28   1     0.03  -0.02  -0.34     0.03  -0.01  -0.14     0.06  -0.06  -0.42
    29   6     0.04   0.05  -0.05     0.04  -0.03   0.04     0.05   0.06   0.03
    30   1    -0.02  -0.35   0.16     0.08   0.24  -0.31    -0.00  -0.41  -0.23
    31   6    -0.00  -0.00  -0.04     0.01  -0.01   0.06     0.00  -0.01   0.01
    32   1    -0.00  -0.09   0.06     0.00  -0.04   0.09    -0.01   0.04  -0.05
    33   6    -0.00   0.10   0.05     0.00  -0.19  -0.12     0.00  -0.04   0.00
    34   6     0.00  -0.06  -0.03    -0.00   0.11   0.05     0.00   0.03   0.04
    35   1     0.02  -0.12   0.16    -0.02   0.20  -0.25    -0.01   0.08  -0.12
    36   6     0.00   0.01   0.03    -0.00  -0.03  -0.04    -0.00  -0.00  -0.04
    37   1     0.00  -0.06  -0.01    -0.00   0.12   0.04    -0.00   0.03  -0.03
    38   6     0.00  -0.01   0.06    -0.01   0.03  -0.12    -0.00   0.00  -0.05
    39   1     0.00   0.02   0.04    -0.00  -0.02  -0.08    -0.00  -0.01  -0.05
                     73                     74                     75
                      B                      A                      B
 Frequencies --   1336.0627              1344.5792              1358.8059
 Red. masses --      1.8797                 1.6247                 2.9826
 Frc consts  --      1.9770                 1.7306                 3.2446
 IR Inten    --      0.1302                23.1500                 2.2392
 RamAct Fr= 1--    170.6610               380.6365               609.1617
  Dep-P Fr= 1--      0.7500                 0.1135                 0.7500
  Dep-U Fr= 1--      0.8571                 0.2038                 0.8571
 Alpha2 Fr= 1--      0.0000                 6.4474                 0.0000
 Beta2  Fr= 1--     24.3801                12.9292                87.0231
 AlphaG Fr= 1--     -0.0000               -46.7480                -0.0000
 Gamma2 Fr= 1--    -88.0292              -109.2045             -1252.7599
 Delta2 Fr= 1--      1.2630                -1.9562                32.9420
 Raman1 Fr= 1--     682.644               1522.546               2436.647
 ROA1   Fr= 1--   -8410.385             -10546.235            -119210.809
 CID1   Fr= 1--     -12.320                 -6.927                -48.924
 Raman2 Fr= 1--     292.562                155.150               1044.277
 ROA2   Fr= 1--   -2122.804              -2605.259             -30329.775
 CID2   Fr= 1--      -7.256                -16.792                -29.044
 Raman3 Fr= 1--     585.124                310.301               2088.555
 ROA3   Fr= 1--   -8410.385             -10546.235            -119210.809
 CID3   Fr= 1--     -14.374                -33.987                -57.078
 RC180  Fr= 1--       0.714                 -0.592                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
     2   7    -0.00  -0.05   0.07     0.00  -0.05   0.03    -0.01   0.08   0.04
     3   7     0.02   0.01  -0.01     0.01   0.02   0.00     0.01  -0.06   0.00
     4   7     0.02   0.01   0.01    -0.01  -0.02   0.00     0.01  -0.06  -0.00
     5   7    -0.00  -0.05  -0.07    -0.00   0.05   0.03    -0.01   0.08  -0.04
     6   6     0.00   0.00  -0.04    -0.00   0.01  -0.01     0.00  -0.04  -0.05
     7   1     0.00  -0.03  -0.06     0.00  -0.05  -0.06    -0.01   0.09   0.07
     8   6    -0.00   0.00   0.02    -0.00  -0.00   0.04     0.01   0.02  -0.12
     9   1     0.00  -0.01   0.03    -0.00  -0.00   0.04     0.01  -0.04  -0.10
    10   6     0.00  -0.04  -0.03     0.00  -0.03  -0.06    -0.01   0.02   0.16
    11   1     0.00  -0.04  -0.01    -0.00   0.01   0.08     0.02  -0.11  -0.29
    12   6    -0.00   0.11  -0.07    -0.00   0.08  -0.05    -0.00  -0.09   0.06
    13   6    -0.00  -0.03   0.03    -0.00  -0.03   0.03     0.00   0.05  -0.08
    14   1     0.01   0.04   0.11     0.01  -0.01   0.05     0.01   0.11  -0.02
    15   6    -0.02  -0.03  -0.03     0.02   0.00  -0.04    -0.01   0.01   0.03
    16   1     0.02   0.20   0.40     0.05   0.05   0.48    -0.01   0.06   0.01
    17   6    -0.03   0.01  -0.05    -0.04   0.01  -0.05    -0.01   0.00  -0.10
    18   1    -0.01   0.00   0.06     0.02  -0.01   0.30    -0.02   0.01   0.26
    19   1    -0.02   0.07   0.34    -0.03   0.06   0.05     0.01   0.04   0.40
    20   6     0.03  -0.01   0.01    -0.02  -0.03   0.01     0.02  -0.01   0.02
    21   1     0.02  -0.16  -0.17    -0.03  -0.20  -0.07     0.01  -0.08  -0.13
    22   1    -0.01   0.19   0.15    -0.03   0.22   0.17    -0.01   0.12   0.11
    23   6     0.03  -0.01  -0.01     0.02   0.03   0.01     0.02  -0.01  -0.02
    24   1    -0.01   0.19  -0.15     0.03  -0.22   0.17    -0.01   0.12  -0.11
    25   1     0.02  -0.16   0.17     0.03   0.20  -0.07     0.01  -0.08   0.13
    26   6    -0.03   0.01   0.05     0.04  -0.01  -0.05    -0.01   0.00   0.10
    27   1    -0.02   0.07  -0.34     0.03  -0.06   0.05     0.01   0.04  -0.40
    28   1    -0.01   0.00  -0.06    -0.02   0.01   0.30    -0.02   0.01  -0.26
    29   6    -0.02  -0.03   0.03    -0.02  -0.00  -0.04    -0.01   0.01  -0.03
    30   1     0.02   0.20  -0.40    -0.05  -0.05   0.48    -0.01   0.06  -0.01
    31   6    -0.00  -0.03  -0.03     0.00   0.03   0.03     0.00   0.05   0.08
    32   1     0.01   0.04  -0.11    -0.01   0.01   0.05     0.01   0.11   0.02
    33   6    -0.00   0.11   0.07     0.00  -0.08  -0.05    -0.00  -0.09  -0.06
    34   6     0.00  -0.04   0.03    -0.00   0.03  -0.06    -0.01   0.02  -0.16
    35   1     0.00  -0.04   0.01     0.00  -0.01   0.08     0.02  -0.11   0.29
    36   6    -0.00   0.00  -0.02     0.00   0.00   0.04     0.01   0.02   0.12
    37   1     0.00  -0.01  -0.03     0.00   0.00   0.04     0.01  -0.04   0.10
    38   6     0.00   0.00   0.04     0.00  -0.01  -0.01     0.00  -0.04   0.05
    39   1     0.00  -0.03   0.06    -0.00   0.05  -0.06    -0.01   0.09  -0.07
                     76                     77                     78
                      A                      A                      B
 Frequencies --   1362.1861              1375.4313              1378.1486
 Red. masses --      2.0568                 1.4293                 1.4166
 Frc consts  --      2.2486                 1.5931                 1.5853
 IR Inten    --      6.6568                15.2305                 1.9715
 RamAct Fr= 1--    379.3113               191.0746                 0.4758
  Dep-P Fr= 1--      0.7372                 0.3235                 0.7500
  Dep-U Fr= 1--      0.8487                 0.4889                 0.8571
 Alpha2 Fr= 1--      0.0826                 1.8244                 0.0000
 Beta2  Fr= 1--     53.6566                15.5683                 0.0680
 AlphaG Fr= 1--     -3.7670               -17.9734                -0.0000
 Gamma2 Fr= 1--   -128.0450              -179.8495                 4.3319
 Delta2 Fr= 1--    -38.2014               -14.7186                -0.3223
 Raman1 Fr= 1--    1517.245                764.299                  1.903
 ROA1   Fr= 1--  -13514.764             -17736.550                405.551
 CID1   Fr= 1--      -8.907                -23.206                213.084
 Raman2 Fr= 1--     643.880                186.820                  0.816
 ROA2   Fr= 1--   -2767.468              -4198.640                106.544
 CID2   Fr= 1--      -4.298                -22.474                130.620
 Raman3 Fr= 1--    1287.759                373.640                  1.631
 ROA3   Fr= 1--  -13514.764             -17736.550                405.551
 CID3   Fr= 1--     -10.495                -47.470                248.598
 RC180  Fr= 1--       0.697                 -0.022                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
     2   7    -0.00   0.05   0.05    -0.00   0.02   0.03    -0.00   0.00   0.01
     3   7     0.01  -0.03  -0.01     0.01  -0.02   0.01     0.00  -0.00  -0.00
     4   7    -0.01   0.03  -0.01    -0.01   0.02   0.01     0.00  -0.00   0.00
     5   7     0.00  -0.05   0.05     0.00  -0.02   0.03    -0.00   0.00  -0.01
     6   6     0.00  -0.03  -0.05     0.00  -0.01  -0.03     0.00   0.00  -0.01
     7   1    -0.01   0.06   0.03    -0.00   0.02   0.00     0.00  -0.00  -0.01
     8   6     0.00   0.01  -0.08     0.00   0.01  -0.04     0.00  -0.00  -0.01
     9   1     0.00  -0.02  -0.08     0.00  -0.01  -0.03     0.00   0.00  -0.01
    10   6    -0.01   0.01   0.12    -0.00   0.00   0.05    -0.00  -0.00   0.01
    11   1     0.02  -0.09  -0.23     0.01  -0.04  -0.10     0.00  -0.01  -0.03
    12   6    -0.00  -0.04   0.03    -0.00  -0.01   0.01    -0.00   0.00   0.00
    13   6     0.00   0.02  -0.06     0.00   0.01  -0.03     0.00   0.00  -0.01
    14   1     0.01   0.11   0.04     0.01   0.08   0.05     0.00   0.02   0.01
    15   6     0.01  -0.06   0.03     0.01   0.02  -0.05     0.01  -0.00  -0.01
    16   1     0.08   0.42   0.08     0.04   0.04   0.40     0.01  -0.04   0.10
    17   6    -0.01   0.02  -0.07    -0.00   0.01   0.06     0.00   0.03   0.02
    18   1    -0.00   0.02   0.11     0.05  -0.02   0.02    -0.03   0.04   0.10
    19   1    -0.00   0.00   0.27    -0.02  -0.04  -0.33    -0.01   0.00  -0.18
    20   6    -0.00   0.01   0.02     0.00  -0.06  -0.03    -0.02  -0.09  -0.09
    21   1    -0.02  -0.21  -0.12     0.03   0.37   0.20     0.01   0.31   0.24
    22   1    -0.01   0.14   0.11    -0.01  -0.03  -0.01     0.05   0.47   0.21
    23   6     0.00  -0.01   0.02    -0.00   0.06  -0.03    -0.02  -0.09   0.09
    24   1     0.01  -0.14   0.11     0.01   0.03  -0.01     0.05   0.47  -0.21
    25   1     0.02   0.21  -0.12    -0.03  -0.37   0.20     0.01   0.31  -0.24
    26   6     0.01  -0.02  -0.07     0.00  -0.01   0.06     0.00   0.03  -0.02
    27   1     0.00  -0.00   0.27     0.02   0.04  -0.33    -0.01   0.00   0.18
    28   1     0.00  -0.02   0.11    -0.05   0.02   0.02    -0.03   0.04  -0.10
    29   6    -0.01   0.06   0.03    -0.01  -0.02  -0.05     0.01  -0.00   0.01
    30   1    -0.08  -0.42   0.08    -0.04  -0.04   0.40     0.01  -0.04  -0.10
    31   6    -0.00  -0.02  -0.06    -0.00  -0.01  -0.03     0.00   0.00   0.01
    32   1    -0.01  -0.11   0.04    -0.01  -0.08   0.05     0.00   0.02  -0.01
    33   6     0.00   0.04   0.03     0.00   0.01   0.01    -0.00   0.00  -0.00
    34   6     0.01  -0.01   0.12     0.00  -0.00   0.05    -0.00  -0.00  -0.01
    35   1    -0.02   0.09  -0.23    -0.01   0.04  -0.10     0.00  -0.01   0.03
    36   6    -0.00  -0.01  -0.08    -0.00  -0.01  -0.04     0.00  -0.00   0.01
    37   1    -0.00   0.02  -0.08    -0.00   0.01  -0.03     0.00   0.00   0.01
    38   6    -0.00   0.03  -0.05    -0.00   0.01  -0.03     0.00   0.00   0.01
    39   1     0.01  -0.06   0.03     0.00  -0.02   0.00     0.00  -0.00   0.01
                     79                     80                     81
                      A                      A                      B
 Frequencies --   1385.5493              1392.5352              1395.9440
 Red. masses --      1.7653                 1.4643                 1.6757
 Frc consts  --      1.9968                 1.6730                 1.9239
 IR Inten    --     29.8732                25.7105                15.2586
 RamAct Fr= 1--     59.9930               129.5872                28.6821
  Dep-P Fr= 1--      0.1812                 0.1313                 0.7500
  Dep-U Fr= 1--      0.3069                 0.2321                 0.8571
 Alpha2 Fr= 1--      0.8559                 2.1000                 0.0000
 Beta2  Fr= 1--      3.0683                 5.0123                 4.0974
 AlphaG Fr= 1--    -12.7533               -26.5375                -0.0000
 Gamma2 Fr= 1--     18.4529               -71.2472              -133.4723
 Delta2 Fr= 1--    -11.4595               -11.2805                12.6242
 Raman1 Fr= 1--     239.972                518.349                114.729
 ROA1   Fr= 1--    1404.771              -7200.703             -12409.369
 CID1   Fr= 1--       5.854                -13.892               -108.163
 Raman2 Fr= 1--      36.820                 60.147                 49.169
 ROA2   Fr= 1--     534.545              -1619.688              -3304.330
 CID2   Fr= 1--      14.518                -26.929                -67.203
 Raman3 Fr= 1--      73.640                120.295                 98.339
 ROA3   Fr= 1--    1404.771              -7200.703             -12409.369
 CID3   Fr= 1--      19.076                -59.859               -126.190
 RC180  Fr= 1--      -0.386                 -0.536                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
     2   7     0.00  -0.03   0.00     0.00   0.01  -0.01    -0.00   0.01   0.03
     3   7     0.00   0.03  -0.02    -0.01  -0.00   0.00     0.01  -0.02   0.02
     4   7    -0.00  -0.03  -0.02     0.01   0.00   0.00     0.01  -0.02  -0.02
     5   7    -0.00   0.03   0.00    -0.00  -0.01  -0.01    -0.00   0.01  -0.03
     6   6    -0.00   0.03   0.00     0.00  -0.01   0.01     0.00  -0.01  -0.03
     7   1     0.01  -0.04  -0.07    -0.00   0.02   0.04    -0.00   0.02   0.00
     8   6    -0.00  -0.03   0.03    -0.00   0.01  -0.01     0.00   0.01  -0.03
     9   1    -0.00   0.05  -0.01    -0.00  -0.03   0.02     0.00   0.00  -0.03
    10   6     0.00  -0.01  -0.05    -0.00   0.00   0.01    -0.00   0.01   0.05
    11   1    -0.00   0.02   0.06    -0.00   0.00   0.01     0.01  -0.04  -0.10
    12   6    -0.00   0.04   0.00     0.00  -0.02  -0.00    -0.00  -0.01   0.00
    13   6    -0.00  -0.02   0.03     0.00   0.00  -0.00     0.00  -0.00  -0.04
    14   1     0.00  -0.07  -0.03    -0.01  -0.03  -0.04     0.01   0.13   0.11
    15   6     0.00  -0.13   0.03     0.01   0.04   0.04     0.01   0.03  -0.11
    16   1     0.08   0.52  -0.15    -0.03  -0.18  -0.25     0.02  -0.07   0.50
    17   6     0.02   0.04   0.00     0.01   0.02  -0.07    -0.02  -0.01   0.08
    18   1     0.01   0.04  -0.14    -0.03   0.05   0.41     0.05  -0.05  -0.18
    19   1     0.00  -0.14   0.00     0.01  -0.02   0.14    -0.02  -0.00  -0.30
    20   6     0.01  -0.05  -0.01    -0.00  -0.10  -0.01    -0.00   0.03  -0.00
    21   1     0.03   0.31   0.10     0.01   0.32   0.16    -0.00  -0.07   0.05
    22   1     0.03   0.04   0.03    -0.02   0.19   0.17    -0.06  -0.17  -0.09
    23   6    -0.01   0.05  -0.01     0.00   0.10  -0.01    -0.00   0.03   0.00
    24   1    -0.03  -0.04   0.03     0.02  -0.19   0.17    -0.06  -0.17   0.09
    25   1    -0.03  -0.31   0.10    -0.01  -0.32   0.16    -0.00  -0.07  -0.05
    26   6    -0.02  -0.04   0.00    -0.01  -0.02  -0.07    -0.02  -0.01  -0.08
    27   1    -0.00   0.14   0.00    -0.01   0.02   0.14    -0.02  -0.00   0.30
    28   1    -0.01  -0.04  -0.14     0.03  -0.05   0.41     0.05  -0.05   0.18
    29   6    -0.00   0.13   0.03    -0.01  -0.04   0.04     0.01   0.03   0.11
    30   1    -0.08  -0.52  -0.15     0.03   0.18  -0.25     0.02  -0.07  -0.50
    31   6     0.00   0.02   0.03    -0.00  -0.00  -0.00     0.00  -0.00   0.04
    32   1    -0.00   0.07  -0.03     0.01   0.03  -0.04     0.01   0.13  -0.11
    33   6     0.00  -0.04   0.00    -0.00   0.02  -0.00    -0.00  -0.01  -0.00
    34   6    -0.00   0.01  -0.05     0.00  -0.00   0.01    -0.00   0.01  -0.05
    35   1     0.00  -0.02   0.06     0.00  -0.00   0.01     0.01  -0.04   0.10
    36   6     0.00   0.03   0.03     0.00  -0.01  -0.01     0.00   0.01   0.03
    37   1     0.00  -0.05  -0.01     0.00   0.03   0.02     0.00   0.00   0.03
    38   6     0.00  -0.03   0.00    -0.00   0.01   0.01     0.00  -0.01   0.03
    39   1    -0.01   0.04  -0.07     0.00  -0.02   0.04    -0.00   0.02  -0.00
                     82                     83                     84
                      B                      A                      A
 Frequencies --   1420.9502              1425.6335              1490.8993
 Red. masses --      2.8194                 2.7698                 1.0922
 Frc consts  --      3.3540                 3.3168                 1.4303
 IR Inten    --      0.3991                62.8892                 1.9131
 RamAct Fr= 1--    125.7498               326.2549                12.1565
  Dep-P Fr= 1--      0.7500                 0.7349                 0.6464
  Dep-U Fr= 1--      0.8571                 0.8472                 0.7852
 Alpha2 Fr= 1--      0.0000                 0.0839                 0.0227
 Beta2  Fr= 1--     17.9643                46.0682                 1.5909
 AlphaG Fr= 1--     -0.0000                -8.0553                -0.5638
 Gamma2 Fr= 1--   -350.3496               105.7112               -12.2553
 Delta2 Fr= 1--     12.7643                -3.5866                -5.6570
 Raman1 Fr= 1--     502.999               1305.019                 48.626
 ROA1   Fr= 1--  -33225.104              10033.503              -1357.534
 CID1   Fr= 1--     -66.054                  7.688                -27.918
 Raman2 Fr= 1--     215.571                552.818                 19.091
 ROA2   Fr= 1--   -8510.505               2565.761               -248.872
 CID2   Fr= 1--     -39.479                  4.641                -13.036
 Raman3 Fr= 1--     431.142               1105.636                 38.182
 ROA3   Fr= 1--  -33225.104              10033.503              -1357.534
 CID3   Fr= 1--     -77.063                  9.075                -35.555
 RC180  Fr= 1--       0.714                  0.694                  0.570
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     2   7     0.00   0.04  -0.05     0.00   0.04  -0.05    -0.00   0.00   0.00
     3   7     0.01   0.04  -0.01     0.01   0.04  -0.01    -0.00   0.00   0.00
     4   7     0.01   0.04   0.01    -0.01  -0.04  -0.01     0.00  -0.00   0.00
     5   7     0.00   0.04   0.05    -0.00  -0.04  -0.05     0.00  -0.00   0.00
     6   6     0.00  -0.14   0.04     0.00  -0.15   0.04     0.00  -0.00  -0.00
     7   1    -0.02   0.09   0.30    -0.02   0.11   0.30    -0.00   0.01   0.00
     8   6    -0.01   0.19  -0.05    -0.01   0.19  -0.04    -0.00  -0.00   0.00
     9   1    -0.00  -0.37   0.30    -0.00  -0.35   0.29    -0.00   0.01  -0.00
    10   6     0.00  -0.07   0.01     0.00  -0.07   0.00    -0.00   0.00   0.00
    11   1    -0.01  -0.03   0.18    -0.01  -0.02   0.18     0.00   0.00  -0.00
    12   6     0.00  -0.01  -0.06     0.00  -0.01  -0.05     0.00  -0.00  -0.00
    13   6    -0.01  -0.00   0.06    -0.01  -0.01   0.06     0.00  -0.00  -0.00
    14   1     0.02  -0.18  -0.14     0.02  -0.18  -0.13     0.00   0.00   0.00
    15   6    -0.00  -0.02  -0.01    -0.00  -0.04  -0.01    -0.00   0.02  -0.00
    16   1     0.01   0.04   0.08     0.02   0.12   0.07    -0.01  -0.06   0.01
    17   6    -0.00   0.01   0.01    -0.00   0.01   0.01    -0.02   0.03  -0.00
    18   1    -0.00   0.01  -0.02     0.02  -0.00  -0.07     0.31  -0.14   0.01
    19   1    -0.00  -0.00  -0.02    -0.01  -0.04  -0.03    -0.06  -0.32   0.02
    20   6     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.02  -0.01   0.04
    21   1     0.00   0.00   0.01     0.00   0.00  -0.01    -0.04   0.14  -0.34
    22   1    -0.00   0.02   0.01     0.01  -0.00  -0.01     0.35   0.05  -0.10
    23   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.02   0.01   0.04
    24   1    -0.00   0.02  -0.01    -0.01   0.00  -0.01    -0.35  -0.05  -0.10
    25   1     0.00   0.00  -0.01    -0.00  -0.00  -0.01     0.04  -0.14  -0.34
    26   6    -0.00   0.01  -0.01     0.00  -0.01   0.01     0.02  -0.03  -0.00
    27   1    -0.00  -0.00   0.02     0.01   0.04  -0.03     0.06   0.32   0.02
    28   1    -0.00   0.01   0.02    -0.02   0.00  -0.07    -0.31   0.14   0.01
    29   6    -0.00  -0.02   0.01     0.00   0.04  -0.01     0.00  -0.02  -0.00
    30   1     0.01   0.04  -0.08    -0.02  -0.12   0.07     0.01   0.06   0.01
    31   6    -0.01  -0.00  -0.06     0.01   0.01   0.06    -0.00   0.00  -0.00
    32   1     0.02  -0.18   0.14    -0.02   0.18  -0.13    -0.00  -0.00   0.00
    33   6     0.00  -0.01   0.06    -0.00   0.01  -0.05    -0.00   0.00  -0.00
    34   6     0.00  -0.07  -0.01    -0.00   0.07   0.00     0.00  -0.00   0.00
    35   1    -0.01  -0.03  -0.18     0.01   0.02   0.18    -0.00  -0.00  -0.00
    36   6    -0.01   0.19   0.05     0.01  -0.19  -0.04     0.00   0.00   0.00
    37   1    -0.00  -0.37  -0.30     0.00   0.35   0.29     0.00  -0.01  -0.00
    38   6     0.00  -0.14  -0.04    -0.00   0.15   0.04    -0.00   0.00  -0.00
    39   1    -0.02   0.09  -0.30     0.02  -0.11   0.30     0.00  -0.01   0.00
                     85                     86                     87
                      B                      B                      B
 Frequencies --   1491.7337              1496.8531              1497.6751
 Red. masses --      1.0900                 1.9319                 1.4913
 Frc consts  --      1.4291                 2.5503                 1.9708
 IR Inten    --      4.5796                48.3260                12.6973
 RamAct Fr= 1--     16.3854                 0.1768                 1.5227
  Dep-P Fr= 1--      0.7500                 0.7500                 0.7500
  Dep-U Fr= 1--      0.8571                 0.8571                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0000
 Beta2  Fr= 1--      2.3408                 0.0253                 0.2175
 AlphaG Fr= 1--      0.0000                -0.0000                -0.0000
 Gamma2 Fr= 1--     -8.8871               -12.7777                28.8743
 Delta2 Fr= 1--     -0.8895                 0.5080                -2.2775
 Raman1 Fr= 1--      65.541                  0.707                  6.091
 ROA1   Fr= 1--    -881.625              -1210.403               2699.054
 CID1   Fr= 1--     -13.451              -1711.270                443.148
 Raman2 Fr= 1--      28.089                  0.303                  2.610
 ROA2   Fr= 1--    -206.174               -310.729                711.204
 CID2   Fr= 1--      -7.340              -1025.056                272.463
 Raman3 Fr= 1--      56.178                  0.606                  5.221
 ROA3   Fr= 1--    -881.625              -1210.403               2699.054
 CID3   Fr= 1--     -15.693              -1996.482                517.006
 RC180  Fr= 1--       0.714                  0.714                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
     2   7    -0.00   0.00   0.00     0.01  -0.05  -0.06    -0.00   0.04   0.04
     3   7     0.00   0.00   0.00     0.00  -0.04  -0.02    -0.00   0.02   0.01
     4   7     0.00   0.00  -0.00     0.00  -0.04   0.02    -0.00   0.02  -0.01
     5   7    -0.00   0.00  -0.00     0.01  -0.05   0.06    -0.00   0.04  -0.04
     6   6     0.00  -0.00  -0.00    -0.01   0.07   0.10     0.01  -0.05  -0.07
     7   1    -0.00   0.01   0.01     0.02  -0.22  -0.17    -0.01   0.16   0.12
     8   6    -0.00   0.00   0.00     0.00   0.02  -0.08    -0.00  -0.01   0.05
     9   1    -0.00   0.00  -0.00     0.01  -0.17   0.02    -0.00   0.12  -0.02
    10   6    -0.00   0.00   0.00    -0.00  -0.04   0.04     0.00   0.03  -0.03
    11   1     0.00   0.00  -0.00     0.01  -0.08  -0.05    -0.01   0.05   0.04
    12   6     0.00  -0.00  -0.00    -0.00   0.06   0.03     0.00  -0.04  -0.02
    13   6     0.00  -0.00  -0.00     0.00   0.01  -0.00    -0.00  -0.01   0.00
    14   1    -0.00   0.00   0.00    -0.01   0.07   0.05    -0.00  -0.04  -0.04
    15   6     0.00   0.00  -0.01     0.00   0.01  -0.00     0.00  -0.01  -0.01
    16   1    -0.00  -0.01   0.04     0.00  -0.01   0.02     0.01  -0.01  -0.01
    17   6     0.00  -0.01   0.01     0.02  -0.05   0.00     0.03  -0.05   0.00
    18   1    -0.07   0.02  -0.00    -0.37   0.15   0.01    -0.41   0.17   0.00
    19   1     0.01   0.08  -0.05     0.07   0.41  -0.02     0.08   0.45  -0.02
    20   6    -0.03  -0.02   0.04     0.00   0.00  -0.00     0.01   0.00  -0.00
    21   1    -0.05   0.26  -0.41     0.01  -0.03   0.05     0.01  -0.04   0.08
    22   1     0.47   0.04  -0.15    -0.05  -0.03   0.01    -0.08  -0.02   0.02
    23   6    -0.03  -0.02  -0.04     0.00   0.00   0.00     0.01   0.00   0.00
    24   1     0.47   0.04   0.15    -0.05  -0.03  -0.01    -0.08  -0.02  -0.02
    25   1    -0.05   0.26   0.41     0.01  -0.03  -0.05     0.01  -0.04  -0.08
    26   6     0.00  -0.01  -0.01     0.02  -0.05  -0.00     0.03  -0.05  -0.00
    27   1     0.01   0.08   0.05     0.07   0.41   0.02     0.08   0.45   0.02
    28   1    -0.07   0.02   0.00    -0.37   0.15  -0.01    -0.41   0.17  -0.00
    29   6     0.00   0.00   0.01     0.00   0.01   0.00     0.00  -0.01   0.01
    30   1    -0.00  -0.01  -0.04     0.00  -0.01  -0.02     0.01  -0.01   0.01
    31   6     0.00  -0.00   0.00     0.00   0.01   0.00    -0.00  -0.01  -0.00
    32   1    -0.00   0.00  -0.00    -0.01   0.07  -0.05    -0.00  -0.04   0.04
    33   6     0.00  -0.00   0.00    -0.00   0.06  -0.03     0.00  -0.04   0.02
    34   6    -0.00   0.00  -0.00    -0.00  -0.04  -0.04     0.00   0.03   0.03
    35   1     0.00   0.00   0.00     0.01  -0.08   0.05    -0.01   0.05  -0.04
    36   6    -0.00   0.00  -0.00     0.00   0.02   0.08    -0.00  -0.01  -0.05
    37   1    -0.00   0.00   0.00     0.01  -0.17  -0.02    -0.00   0.12   0.02
    38   6     0.00  -0.00   0.00    -0.01   0.07  -0.10     0.01  -0.05   0.07
    39   1    -0.00   0.01  -0.01     0.02  -0.22   0.17    -0.01   0.16  -0.12
                     88                     89                     90
                      A                      A                      B
 Frequencies --   1501.7719              1507.0112              1562.8546
 Red. masses --      3.3694                 1.1184                 6.7983
 Frc consts  --      4.4773                 1.4965                 9.7833
 IR Inten    --      1.8163                 4.6227                 0.1602
 RamAct Fr= 1--    462.4816                34.3973                49.2464
  Dep-P Fr= 1--      0.2794                 0.1690                 0.7500
  Dep-U Fr= 1--      0.4368                 0.2892                 0.8571
 Alpha2 Fr= 1--      5.0403                 0.5065                 0.0000
 Beta2  Fr= 1--     33.6668                 1.6580                 7.0352
 AlphaG Fr= 1--     48.7441                -0.7268                 0.0000
 Gamma2 Fr= 1--   -164.1097                -3.8798               104.3486
 Delta2 Fr= 1--     -2.5031                 3.0607                21.3099
 Raman1 Fr= 1--    1849.926                137.589                196.986
 ROA1   Fr= 1--  -15834.632               -274.519              10699.380
 CID1   Fr= 1--      -8.560                 -1.995                 54.316
 Raman2 Fr= 1--     404.002                 19.896                 84.422
 ROA2   Fr= 1--   -3918.609               -117.601               2333.887
 CID2   Fr= 1--      -9.699                 -5.911                 27.645
 Raman3 Fr= 1--     808.003                 39.792                168.845
 ROA3   Fr= 1--  -15834.632               -274.519              10699.380
 CID3   Fr= 1--     -19.597                 -6.899                 63.368
 RC180  Fr= 1--      -0.126                 -0.422                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
     2   7     0.01  -0.08  -0.11    -0.00   0.01   0.01    -0.00   0.02   0.02
     3   7     0.00  -0.05  -0.02     0.00   0.00   0.00     0.02  -0.20  -0.08
     4   7    -0.00   0.05  -0.02    -0.00  -0.00   0.00     0.02  -0.20   0.08
     5   7    -0.01   0.08  -0.11     0.00  -0.01   0.01    -0.00   0.02  -0.02
     6   6    -0.01   0.10   0.17     0.00  -0.01  -0.02     0.01  -0.07  -0.09
     7   1     0.04  -0.38  -0.28    -0.00   0.04   0.03    -0.01   0.13   0.10
     8   6     0.01   0.04  -0.13    -0.00  -0.00   0.01    -0.01   0.06   0.05
     9   1     0.01  -0.29   0.05    -0.00   0.02  -0.00    -0.00  -0.03   0.11
    10   6    -0.00  -0.06   0.07     0.00   0.00  -0.01     0.02  -0.11  -0.19
    11   1     0.01  -0.13  -0.08    -0.00   0.01   0.01    -0.02   0.02   0.39
    12   6    -0.01   0.11   0.04     0.00  -0.01  -0.00    -0.02   0.12   0.30
    13   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.15  -0.07
    14   1    -0.01   0.11   0.10     0.00  -0.01  -0.01     0.01   0.17  -0.10
    15   6    -0.00   0.01   0.01     0.00  -0.01  -0.01    -0.01   0.04   0.01
    16   1     0.00   0.01   0.01     0.01   0.03   0.03    -0.00  -0.00   0.12
    17   6     0.00  -0.01  -0.00     0.02  -0.04   0.00    -0.00  -0.01   0.00
    18   1    -0.07   0.03   0.01    -0.34   0.14   0.01     0.02  -0.01   0.02
    19   1     0.01   0.08  -0.00     0.06   0.36  -0.02    -0.00  -0.01  -0.01
    20   6    -0.01  -0.01   0.01    -0.02  -0.02   0.03    -0.00   0.00  -0.00
    21   1    -0.01   0.06  -0.10    -0.03   0.18  -0.28    -0.00   0.01  -0.01
    22   1     0.11   0.01  -0.03     0.32   0.03  -0.08     0.01  -0.01  -0.01
    23   6     0.01   0.01   0.01     0.02   0.02   0.03    -0.00   0.00   0.00
    24   1    -0.11  -0.01  -0.03    -0.32  -0.03  -0.08     0.01  -0.01   0.01
    25   1     0.01  -0.06  -0.10     0.03  -0.18  -0.28    -0.00   0.01   0.01
    26   6    -0.00   0.01  -0.00    -0.02   0.04   0.00    -0.00  -0.01  -0.00
    27   1    -0.01  -0.08  -0.00    -0.06  -0.36  -0.02    -0.00  -0.01   0.01
    28   1     0.07  -0.03   0.01     0.34  -0.14   0.01     0.02  -0.01  -0.02
    29   6     0.00  -0.01   0.01    -0.00   0.01  -0.01    -0.01   0.04  -0.01
    30   1    -0.00  -0.01   0.01    -0.01  -0.03   0.03    -0.00  -0.00  -0.12
    31   6    -0.00  -0.01  -0.01    -0.00  -0.00   0.00     0.00   0.15   0.07
    32   1     0.01  -0.11   0.10    -0.00   0.01  -0.01     0.01   0.17   0.10
    33   6     0.01  -0.11   0.04    -0.00   0.01  -0.00    -0.02   0.12  -0.30
    34   6     0.00   0.06   0.07    -0.00  -0.00  -0.01     0.02  -0.11   0.19
    35   1    -0.01   0.13  -0.08     0.00  -0.01   0.01    -0.02   0.02  -0.39
    36   6    -0.01  -0.04  -0.13     0.00   0.00   0.01    -0.01   0.06  -0.05
    37   1    -0.01   0.29   0.05     0.00  -0.02  -0.00    -0.00  -0.03  -0.11
    38   6     0.01  -0.10   0.17    -0.00   0.01  -0.02     0.01  -0.07   0.09
    39   1    -0.04   0.38  -0.28     0.00  -0.04   0.03    -0.01   0.13  -0.10
                     91                     92                     93
                      A                      B                      A
 Frequencies --   1568.5481              1622.4296              1632.8679
 Red. masses --      6.9087                 5.8085                 6.2198
 Frc consts  --     10.0148                 9.0084                 9.7707
 IR Inten    --      4.2787               295.3518               648.8920
 RamAct Fr= 1--    577.2703              3037.3462              9399.9382
  Dep-P Fr= 1--      0.1591                 0.7500                 0.1304
  Dep-U Fr= 1--      0.2746                 0.8571                 0.2306
 Alpha2 Fr= 1--      8.7190                 0.0000               152.6803
 Beta2  Fr= 1--     26.4167               433.9066               361.3323
 AlphaG Fr= 1--    -92.8501                -0.0000              -157.7585
 Gamma2 Fr= 1--   -483.0502             -2526.0439                23.0875
 Delta2 Fr= 1--    -33.4532                20.1470               -81.3529
 Raman1 Fr= 1--    2309.081              12149.385              37599.753
 ROA1   Fr= 1--  -47443.323            -241855.512               -386.892
 CID1   Fr= 1--     -20.546                -19.907                 -0.010
 Raman2 Fr= 1--     317.001               5206.879               4335.988
 ROA2   Fr= 1--  -11325.580             -60786.230               1204.924
 CID2   Fr= 1--     -35.727                -11.674                  0.278
 Raman3 Fr= 1--     634.002              10413.758               8671.976
 ROA3   Fr= 1--  -47443.323            -241855.512               -386.892
 CID3   Fr= 1--     -74.832                -23.225                 -0.045
 RC180  Fr= 1--      -0.451                  0.714                 -0.539
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     2   7    -0.00   0.02   0.01     0.00   0.01  -0.00     0.00   0.00  -0.02
     3   7     0.01  -0.21  -0.09     0.03  -0.19  -0.10     0.03  -0.20  -0.11
     4   7    -0.01   0.21  -0.09     0.03  -0.19   0.10    -0.03   0.20  -0.11
     5   7     0.00  -0.02   0.01     0.00   0.01   0.00    -0.00  -0.00  -0.02
     6   6     0.01  -0.07  -0.09    -0.00   0.04   0.04    -0.00   0.04   0.05
     7   1    -0.01   0.14   0.11     0.00  -0.00  -0.00     0.00  -0.03  -0.01
     8   6    -0.01   0.06   0.05     0.00  -0.07   0.03     0.00  -0.06   0.03
     9   1    -0.00  -0.02   0.11    -0.00   0.07  -0.05     0.00   0.04  -0.04
    10   6     0.02  -0.11  -0.19    -0.00   0.06   0.01    -0.00   0.06   0.02
    11   1    -0.02   0.02   0.38     0.00   0.05  -0.09     0.00   0.04  -0.09
    12   6    -0.02   0.12   0.31     0.01  -0.10  -0.17     0.01  -0.09  -0.17
    13   6     0.00   0.15  -0.07    -0.02   0.26   0.21    -0.02   0.27   0.22
    14   1     0.01   0.18  -0.09     0.06  -0.26  -0.37     0.06  -0.26  -0.37
    15   6    -0.00   0.04   0.05    -0.02   0.02  -0.01    -0.01   0.00   0.02
    16   1     0.01   0.03   0.07     0.02   0.06   0.25     0.03   0.11   0.19
    17   6    -0.00  -0.00  -0.01    -0.00   0.00   0.01    -0.00  -0.00  -0.00
    18   1     0.03  -0.02   0.05     0.00  -0.00  -0.00    -0.00   0.00   0.03
    19   1    -0.01  -0.02   0.00    -0.00   0.00  -0.02    -0.00   0.01  -0.01
    20   6    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    21   1    -0.00  -0.00   0.01    -0.00   0.01  -0.01    -0.00   0.01  -0.00
    22   1    -0.00  -0.00  -0.00     0.01   0.00  -0.00     0.00   0.01   0.00
    23   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    24   1     0.00   0.00  -0.00     0.01   0.00   0.00    -0.00  -0.01   0.00
    25   1     0.00   0.00   0.01    -0.00   0.01   0.01     0.00  -0.01  -0.00
    26   6     0.00   0.00  -0.01    -0.00   0.00  -0.01     0.00   0.00  -0.00
    27   1     0.01   0.02   0.00    -0.00   0.00   0.02     0.00  -0.01  -0.01
    28   1    -0.03   0.02   0.05     0.00  -0.00   0.00     0.00  -0.00   0.03
    29   6     0.00  -0.04   0.05    -0.02   0.02   0.01     0.01  -0.00   0.02
    30   1    -0.01  -0.03   0.07     0.02   0.06  -0.25    -0.03  -0.11   0.19
    31   6    -0.00  -0.15  -0.07    -0.02   0.26  -0.21     0.02  -0.27   0.22
    32   1    -0.01  -0.18  -0.09     0.06  -0.26   0.37    -0.06   0.26  -0.37
    33   6     0.02  -0.12   0.31     0.01  -0.10   0.17    -0.01   0.09  -0.17
    34   6    -0.02   0.11  -0.19    -0.00   0.06  -0.01     0.00  -0.06   0.02
    35   1     0.02  -0.02   0.38     0.00   0.05   0.09    -0.00  -0.04  -0.09
    36   6     0.01  -0.06   0.05     0.00  -0.07  -0.03    -0.00   0.06   0.03
    37   1     0.00   0.02   0.11    -0.00   0.07   0.05    -0.00  -0.04  -0.04
    38   6    -0.01   0.07  -0.09    -0.00   0.04  -0.04     0.00  -0.04   0.05
    39   1     0.01  -0.14   0.11     0.00  -0.00   0.00    -0.00   0.03  -0.01
                     94                     95                     96
                      A                      B                      A
 Frequencies --   2956.7572              2971.1763              3015.1528
 Red. masses --      1.0786                 1.0841                 1.0717
 Frc consts  --      5.5559                 5.6385                 5.7404
 IR Inten    --     21.6305                29.6005                16.3199
 RamAct Fr= 1--    555.4546               239.8289               332.7168
  Dep-P Fr= 1--      0.1735                 0.7500                 0.0721
  Dep-U Fr= 1--      0.2957                 0.8571                 0.1346
 Alpha2 Fr= 1--      8.0852                 0.0000                 6.2329
 Beta2  Fr= 1--     27.3743                34.2613                 7.4624
 AlphaG Fr= 1--     48.2550                -0.0000                 0.1200
 Gamma2 Fr= 1--    -34.4543               581.0901                -6.5225
 Delta2 Fr= 1--    -81.3117               174.4256                 6.8679
 Raman1 Fr= 1--    2221.819                959.316               1330.867
 ROA1   Fr= 1--   -5909.586              61366.270               -406.388
 CID1   Fr= 1--      -2.660                 63.969                 -0.305
 Raman2 Fr= 1--     328.492                411.135                 89.549
 ROA2   Fr= 1--    -176.409              12550.757               -211.483
 CID2   Fr= 1--      -0.537                 30.527                 -2.362
 Raman3 Fr= 1--     656.984                822.270                179.098
 ROA3   Fr= 1--   -5909.586              61366.270               -406.388
 CID3   Fr= 1--      -8.995                 74.630                 -2.269
 RC180  Fr= 1--      -0.409                  0.714                 -0.731
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     2   7     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     3   7    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     4   7     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     6   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     7   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     8   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     9   1     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    10   6    -0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    11   1     0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    12   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    13   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    14   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    15   6    -0.06   0.01   0.00    -0.06   0.01   0.00    -0.00   0.00  -0.00
    16   1     0.70  -0.09  -0.03     0.69  -0.09  -0.03     0.02  -0.00  -0.00
    17   6     0.00   0.00   0.00     0.01  -0.00  -0.00     0.01  -0.00  -0.00
    18   1    -0.01  -0.02  -0.00     0.00  -0.01  -0.00    -0.01  -0.02   0.00
    19   1    -0.03   0.01   0.00    -0.12   0.01   0.01    -0.16   0.02   0.01
    20   6     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.05  -0.00   0.01
    21   1    -0.03  -0.00   0.00    -0.02  -0.00  -0.00     0.67  -0.02  -0.04
    22   1     0.00  -0.00   0.00     0.00  -0.00   0.01    -0.06   0.07  -0.11
    23   6    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.05   0.00   0.01
    24   1    -0.00   0.00   0.00     0.00  -0.00  -0.01     0.06  -0.07  -0.11
    25   1     0.03   0.00   0.00    -0.02  -0.00   0.00    -0.67   0.02  -0.04
    26   6    -0.00  -0.00   0.00     0.01  -0.00   0.00    -0.01   0.00  -0.00
    27   1     0.03  -0.01   0.00    -0.12   0.01  -0.01     0.16  -0.02   0.01
    28   1     0.01   0.02  -0.00     0.00  -0.01   0.00     0.01   0.02   0.00
    29   6     0.06  -0.01   0.00    -0.06   0.01  -0.00     0.00  -0.00  -0.00
    30   1    -0.70   0.09  -0.03     0.69  -0.09   0.03    -0.02   0.00  -0.00
    31   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    32   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    33   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    34   6     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    35   1    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    36   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    37   1    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    38   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    39   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
                     97                     98                     99
                      B                      A                      B
 Frequencies --   3021.3033              3026.4220              3027.7409
 Red. masses --      1.0658                 1.0612                 1.0600
 Frc consts  --      5.7321                 5.7265                 5.7253
 IR Inten    --     18.6678                 3.3636                46.5324
 RamAct Fr= 1--     35.5569                67.7398                12.7482
  Dep-P Fr= 1--      0.7500                 0.1281                 0.7500
  Dep-U Fr= 1--      0.8571                 0.2271                 0.8571
 Alpha2 Fr= 1--      0.0000                 1.1064                 0.0000
 Beta2  Fr= 1--      5.0796                 2.5643                 1.8212
 AlphaG Fr= 1--     -0.0000                -3.6739                -0.0000
 Gamma2 Fr= 1--      7.0198                -3.7666                14.8882
 Delta2 Fr= 1--     18.6186               -10.9230                -7.6762
 Raman1 Fr= 1--     142.228                270.959                 50.993
 ROA1   Fr= 1--    1269.697               -711.130               1183.632
 CID1   Fr= 1--       8.927                 -2.624                 23.212
 Raman2 Fr= 1--      60.955                 30.771                 21.854
 ROA2   Fr= 1--      19.526                 -3.014                418.727
 CID2   Fr= 1--       0.320                 -0.098                 19.160
 Raman3 Fr= 1--     121.909                 61.542                 43.708
 ROA3   Fr= 1--    1269.697               -711.130               1183.632
 CID3   Fr= 1--      10.415                -11.555                 27.080
 RC180  Fr= 1--       0.714                 -0.546                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     2   7    -0.00  -0.00   0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
     3   7    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     4   7    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
     5   7    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
     7   1    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
     8   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     9   1    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    10   6     0.00   0.00   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    11   1     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    12   6     0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    13   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    14   1     0.00  -0.00   0.00     0.00   0.01  -0.01     0.00   0.01  -0.01
    15   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.01   0.00   0.00
    16   1    -0.04   0.00   0.00     0.02  -0.01  -0.00     0.09  -0.01  -0.00
    17   6     0.03  -0.01  -0.00    -0.04   0.03   0.00    -0.03   0.03   0.00
    18   1     0.05   0.08   0.00    -0.16  -0.31   0.00    -0.16  -0.31   0.00
    19   1    -0.36   0.05   0.01     0.59  -0.07  -0.02     0.47  -0.06  -0.01
    20   6    -0.04  -0.01   0.02    -0.01  -0.00   0.01    -0.01  -0.01   0.02
    21   1     0.54  -0.02  -0.03     0.11  -0.01  -0.01     0.26  -0.01  -0.01
    22   1    -0.10   0.12  -0.20    -0.05   0.06  -0.10    -0.10   0.13  -0.22
    23   6    -0.04  -0.01  -0.02     0.01   0.00   0.01    -0.01  -0.01  -0.02
    24   1    -0.10   0.12   0.20     0.05  -0.06  -0.10    -0.10   0.13   0.22
    25   1     0.54  -0.02   0.03    -0.11   0.01  -0.01     0.26  -0.01   0.01
    26   6     0.03  -0.01   0.00     0.04  -0.03   0.00    -0.03   0.03  -0.00
    27   1    -0.36   0.05  -0.01    -0.59   0.07  -0.02     0.47  -0.06   0.01
    28   1     0.05   0.08  -0.00     0.16   0.31   0.00    -0.16  -0.31  -0.00
    29   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.01   0.00  -0.00
    30   1    -0.04   0.00  -0.00    -0.02   0.01  -0.00     0.09  -0.01   0.00
    31   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    32   1     0.00  -0.00  -0.00    -0.00  -0.01  -0.01     0.00   0.01   0.01
    33   6     0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    34   6     0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
    35   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    36   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    37   1    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    38   6     0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    39   1    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
                    100                    101                    102
                      B                      A                      A
 Frequencies --   3067.5665              3068.6017              3070.6165
 Red. masses --      1.0966                 1.0907                 1.1018
 Frc consts  --      6.0799                 6.0512                 6.1207
 IR Inten    --     40.4624                65.1046                 0.0022
 RamAct Fr= 1--     76.4246               497.1914                78.3456
  Dep-P Fr= 1--      0.7500                 0.2019                 0.4695
  Dep-U Fr= 1--      0.8571                 0.3360                 0.6390
 Alpha2 Fr= 1--      0.0000                 6.7172                 0.4432
 Beta2  Fr= 1--     10.9178                27.8456                 8.3432
 AlphaG Fr= 1--     -0.0000               -12.6848                -1.4902
 Gamma2 Fr= 1--    -88.4957                13.1388               -13.5724
 Delta2 Fr= 1--    -64.6925                34.9879                -2.9554
 Raman1 Fr= 1--     305.699               1988.766                313.382
 ROA1   Fr= 1--  -10565.746               2380.938              -1397.524
 CID1   Fr= 1--     -34.563                  1.197                 -4.459
 Raman2 Fr= 1--     131.014                334.148                100.118
 ROA2   Fr= 1--   -1606.356                 35.429               -302.095
 CID2   Fr= 1--     -12.261                  0.106                 -3.017
 Raman3 Fr= 1--     262.027                668.295                200.236
 ROA3   Fr= 1--  -10565.746               2380.938              -1397.524
 CID3   Fr= 1--     -40.323                  3.563                 -6.979
 RC180  Fr= 1--       0.714                 -0.328                  0.278
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     2   7     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
     3   7     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
     4   7     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     6   6     0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     7   1     0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     8   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
     9   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    10   6    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
    11   1    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    12   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    13   6     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    14   1    -0.00  -0.02   0.02     0.00   0.01  -0.00    -0.00  -0.02   0.02
    15   6    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    16   1     0.03  -0.00  -0.00     0.00  -0.00   0.00     0.04  -0.01   0.00
    17   6    -0.03  -0.03   0.00     0.00   0.01   0.00    -0.05  -0.04   0.00
    18   1     0.20   0.43  -0.01    -0.06  -0.12   0.00     0.25   0.55  -0.01
    19   1     0.16  -0.03  -0.00     0.05  -0.00  -0.00     0.33  -0.05  -0.01
    20   6     0.03  -0.02   0.03    -0.03   0.03  -0.04    -0.01   0.00  -0.00
    21   1    -0.17  -0.00   0.02     0.13   0.00  -0.02     0.11  -0.00  -0.01
    22   1    -0.15   0.22  -0.37     0.23  -0.33   0.55     0.02  -0.04   0.06
    23   6     0.03  -0.02  -0.03     0.03  -0.03  -0.04     0.01  -0.00  -0.00
    24   1    -0.15   0.22   0.37    -0.23   0.33   0.55    -0.02   0.04   0.06
    25   1    -0.17  -0.00  -0.02    -0.13  -0.00  -0.02    -0.11   0.00  -0.01
    26   6    -0.03  -0.03  -0.00    -0.00  -0.01   0.00     0.05   0.04   0.00
    27   1     0.16  -0.03   0.00    -0.05   0.00  -0.00    -0.33   0.05  -0.01
    28   1     0.20   0.43   0.01     0.06   0.12   0.00    -0.25  -0.55  -0.01
    29   6    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    30   1     0.03  -0.00   0.00    -0.00   0.00   0.00    -0.04   0.01   0.00
    31   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    32   1    -0.00  -0.02  -0.02    -0.00  -0.01  -0.00     0.00   0.02   0.02
    33   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    34   6    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    35   1    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    36   6     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    37   1    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    38   6     0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    39   1     0.00  -0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
                    103                    104                    105
                      B                      B                      A
 Frequencies --   3075.1796              3142.8526              3143.0744
 Red. masses --      1.1046                 1.0911                 1.0910
 Frc consts  --      6.1546                 6.3497                 6.3499
 IR Inten    --     62.4545                20.8138                14.0954
 RamAct Fr= 1--     81.7001               473.6246                62.2542
  Dep-P Fr= 1--      0.7500                 0.7500                 0.2354
  Dep-U Fr= 1--      0.8571                 0.8571                 0.3811
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.7684
 Beta2  Fr= 1--     11.6714                67.6607                 3.9537
 AlphaG Fr= 1--      0.0000                -0.0000                 0.7920
 Gamma2 Fr= 1--     28.4745               -35.3630                58.5889
 Delta2 Fr= 1--     48.2611                -2.9535               -25.2615
 Raman1 Fr= 1--     326.800               1894.498                249.017
 ROA1   Fr= 1--    4277.912              -3489.360               4816.167
 CID1   Fr= 1--      13.090                 -1.842                 19.341
 Raman2 Fr= 1--     140.057                811.928                 47.444
 ROA2   Fr= 1--     297.300               -825.084               1608.226
 CID2   Fr= 1--       2.123                 -1.016                 33.897
 Raman3 Fr= 1--     280.114               1623.856                 94.889
 ROA3   Fr= 1--    4277.912              -3489.360               4816.167
 CID3   Fr= 1--      15.272                 -2.149                 50.756
 RC180  Fr= 1--       0.714                  0.714                 -0.238
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
     2   7     0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     3   7     0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   7     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     6   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     7   1    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     8   6     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
     9   1    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    10   6    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    11   1    -0.00   0.00  -0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    12   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    13   6     0.00   0.00  -0.00    -0.00  -0.05   0.04    -0.00  -0.05   0.04
    14   1    -0.00  -0.01   0.01     0.04   0.53  -0.46     0.04   0.53  -0.46
    15   6    -0.01   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    16   1     0.06  -0.01  -0.00     0.01  -0.00  -0.00     0.01  -0.00  -0.00
    17   6    -0.04  -0.02   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    18   1     0.16   0.34  -0.00     0.01   0.03   0.00     0.01   0.03   0.00
    19   1     0.31  -0.05  -0.01     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    20   6    -0.04   0.02  -0.02    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    21   1     0.32  -0.00  -0.03     0.00   0.00   0.00     0.00  -0.00  -0.00
    22   1     0.13  -0.19   0.31    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    23   6    -0.04   0.02   0.02    -0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.13  -0.19  -0.31    -0.00   0.00   0.00     0.00  -0.00  -0.00
    25   1     0.32  -0.00   0.03     0.00   0.00  -0.00    -0.00   0.00  -0.00
    26   6    -0.04  -0.02  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    27   1     0.31  -0.05   0.01     0.00  -0.00   0.00    -0.00   0.00  -0.00
    28   1     0.16   0.34   0.00     0.01   0.03  -0.00    -0.01  -0.03   0.00
    29   6    -0.01   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    30   1     0.06  -0.01   0.00     0.01  -0.00   0.00    -0.01   0.00  -0.00
    31   6     0.00   0.00   0.00    -0.00  -0.05  -0.04     0.00   0.05   0.04
    32   1    -0.00  -0.01  -0.01     0.04   0.53   0.46    -0.04  -0.53  -0.46
    33   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    34   6    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    35   1    -0.00   0.00   0.00     0.00  -0.01  -0.00    -0.00   0.01   0.00
    36   6     0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    37   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    38   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    39   1    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
                    106                    107                    108
                      B                      A                      B
 Frequencies --   3224.8771              3226.3475              3232.9339
 Red. masses --      1.0889                 1.0887                 1.0942
 Frc consts  --      6.6719                 6.6768                 6.7382
 IR Inten    --      0.3921                 0.9671                11.3604
 RamAct Fr= 1--    116.3513               141.2761                17.6496
  Dep-P Fr= 1--      0.7500                 0.5507                 0.7500
  Dep-U Fr= 1--      0.8571                 0.7103                 0.8571
 Alpha2 Fr= 1--      0.0000                 0.5379                 0.0000
 Beta2  Fr= 1--     16.6216                16.7243                 2.5214
 AlphaG Fr= 1--     -0.0000                -4.6039                -0.0000
 Gamma2 Fr= 1--     35.2988               -86.4213                 2.5549
 Delta2 Fr= 1--     -2.8539                -5.8569                 1.8162
 Raman1 Fr= 1--     465.405                565.104                 70.599
 ROA1   Fr= 1--    3297.360              -8483.868                303.386
 CID1   Fr= 1--       7.085                -15.013                  4.297
 Raman2 Fr= 1--     199.459                200.692                 30.257
 ROA2   Fr= 1--     870.002              -2027.256                 46.787
 CID2   Fr= 1--       4.362                -10.101                  1.546
 Raman3 Fr= 1--     398.919                401.384                 60.513
 ROA3   Fr= 1--    3297.360              -8483.868                303.386
 CID3   Fr= 1--       8.266                -21.137                  5.014
 RC180  Fr= 1--       0.714                  0.421                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28    -0.00  -0.00   0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
     2   7     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
     3   7     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     4   7     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   7     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
     6   6    -0.00  -0.03   0.03     0.00   0.02  -0.02    -0.00  -0.03   0.03
     7   1     0.01   0.31  -0.33    -0.00  -0.23   0.24     0.01   0.31  -0.33
     8   6     0.00  -0.02  -0.03    -0.00   0.02   0.03    -0.00   0.01   0.00
     9   1    -0.03   0.22   0.37     0.03  -0.24  -0.39     0.00  -0.04  -0.05
    10   6    -0.00   0.03  -0.01     0.00  -0.04   0.01     0.00  -0.05   0.01
    11   1     0.01  -0.32   0.09    -0.01   0.41  -0.11    -0.02   0.52  -0.14
    12   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    13   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    14   1    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    15   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    16   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    17   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    18   1    -0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    19   1    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    20   6    -0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
    22   1     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    23   6    -0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
    24   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
    27   1    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    28   1    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    29   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    30   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    31   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    32   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    33   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    34   6    -0.00   0.03   0.01    -0.00   0.04   0.01     0.00  -0.05  -0.01
    35   1     0.01  -0.32  -0.09     0.01  -0.41  -0.11    -0.02   0.52   0.14
    36   6     0.00  -0.02   0.03     0.00  -0.02   0.03    -0.00   0.01  -0.00
    37   1    -0.03   0.22  -0.37    -0.03   0.24  -0.39     0.00  -0.04   0.05
    38   6    -0.00  -0.03  -0.03    -0.00  -0.02  -0.02    -0.00  -0.03  -0.03
    39   1     0.01   0.31   0.33     0.00   0.23   0.24     0.01   0.31   0.33
                    109                    110                    111
                      A                      B                      A
 Frequencies --   3235.1839              3248.9025              3249.9243
 Red. masses --      1.0938                 1.1034                 1.1032
 Frc consts  --      6.7449                 6.8622                 6.8651
 IR Inten    --      3.0187                 8.1071                15.1987
 RamAct Fr= 1--    280.5171               111.9594               431.9640
  Dep-P Fr= 1--      0.5456                 0.7500                 0.1092
  Dep-U Fr= 1--      0.7060                 0.8571                 0.1968
 Alpha2 Fr= 1--      1.0993                 0.0000                 7.3948
 Beta2  Fr= 1--     33.0067                15.9942                14.1710
 AlphaG Fr= 1--      0.6154                 0.0000               -13.6050
 Gamma2 Fr= 1--    -39.2988                22.0763               -51.0756
 Delta2 Fr= 1--     -0.6388                22.6667               -10.5909
 Raman1 Fr= 1--    1122.069                447.838               1727.856
 ROA1   Fr= 1--   -3793.125               2844.659              -5242.168
 CID1   Fr= 1--      -3.380                  6.352                 -3.034
 Raman2 Fr= 1--     396.081                191.930                170.053
 ROA2   Fr= 1--    -938.060                348.497              -1141.087
 CID2   Fr= 1--      -2.368                  1.816                 -6.710
 Raman3 Fr= 1--     792.161                383.861                340.105
 ROA3   Fr= 1--   -3793.125               2844.659              -5242.168
 CID3   Fr= 1--      -4.788                  7.411                -15.413
 RC180  Fr= 1--       0.412                  0.714                 -0.606
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  28     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
     2   7     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     3   7    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     4   7     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     5   7    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     6   6    -0.00  -0.03   0.03     0.00   0.02  -0.02     0.00   0.02  -0.02
     7   1     0.01   0.35  -0.37    -0.00  -0.21   0.21    -0.00  -0.25   0.26
     8   6     0.00  -0.00  -0.01     0.00  -0.03  -0.04     0.00  -0.03  -0.04
     9   1    -0.01   0.04   0.07    -0.04   0.29   0.47    -0.04   0.27   0.45
    10   6     0.00  -0.04   0.01     0.00  -0.03   0.01     0.00  -0.03   0.01
    11   1    -0.01   0.47  -0.13    -0.01   0.31  -0.09    -0.01   0.28  -0.08
    12   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    13   6    -0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    14   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    15   6    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    16   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    17   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    18   1     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    19   1    -0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    20   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
    21   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    22   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    23   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    24   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    25   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    27   1     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    28   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    29   6     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    30   1    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    31   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    32   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    33   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    34   6    -0.00   0.04   0.01     0.00  -0.03  -0.01    -0.00   0.03   0.01
    35   1     0.01  -0.47  -0.13    -0.01   0.31   0.09     0.01  -0.28  -0.08
    36   6    -0.00   0.00  -0.01     0.00  -0.03   0.04    -0.00   0.03  -0.04
    37   1     0.01  -0.04   0.07    -0.04   0.29  -0.47     0.04  -0.27   0.45
    38   6     0.00   0.03   0.03     0.00   0.02   0.02    -0.00  -0.02  -0.02
    39   1    -0.01  -0.35  -0.37    -0.00  -0.21  -0.21     0.00   0.25   0.26

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number 28 and mass  57.93535
 Atom     2 has atomic number  7 and mass  14.00307
 Atom     3 has atomic number  7 and mass  14.00307
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  7 and mass  14.00307
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  6 and mass  12.00000
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  6 and mass  12.00000
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  6 and mass  12.00000
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  6 and mass  12.00000
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  6 and mass  12.00000
 Atom    34 has atomic number  6 and mass  12.00000
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  6 and mass  12.00000
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  6 and mass  12.00000
 Atom    39 has atomic number  1 and mass   1.00783
 Molecular mass:   324.08849 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  4818.025056447.50548**********
           X            0.00000  -0.03992   0.99920
           Y            0.00000   0.99920   0.03992
           Z            1.00000   0.00000   0.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  2.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.01798     0.01343     0.00777
 Rotational constants (GHZ):           0.37458     0.27991     0.16197
 Zero-point vibrational energy     839710.6 (Joules/Mol)
                                  200.69564 (Kcal/Mol)
 Warning -- explicit consideration of  27 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     70.44    80.29   101.27   140.62   179.83
          (Kelvin)            217.97   220.77   239.37   307.84   365.98
                              371.82   395.37   399.32   477.88   489.85
                              521.75   557.48   575.77   580.88   614.40
                              639.90   677.02   704.80   825.71   875.68
                              880.58   885.49   952.32   953.35  1002.63
                             1003.74  1062.03  1067.12  1128.36  1162.91
                             1181.85  1191.86  1197.71  1226.84  1236.35
                             1247.84  1269.83  1293.37  1326.67  1329.15
                             1356.82  1380.09  1382.33  1385.44  1449.15
                             1456.59  1527.90  1530.32  1531.17  1545.53
                             1551.71  1583.45  1590.10  1599.06  1605.08
                             1659.19  1689.54  1769.74  1771.69  1785.74
                             1826.50  1828.54  1857.83  1867.31  1885.30
                             1901.92  1907.32  1922.30  1934.55  1955.02
                             1959.88  1978.94  1982.85  1993.50  2003.55
                             2008.45  2044.43  2051.17  2145.07  2146.27
                             2153.64  2154.82  2160.71  2168.25  2248.60
                             2256.79  2334.31  2349.33  4254.11  4274.86
                             4338.13  4346.98  4354.35  4356.24  4413.54
                             4415.03  4417.93  4424.50  4521.86  4522.18
                             4639.88  4641.99  4651.47  4654.71  4674.45
                             4675.92
 
 Zero-point correction=                           0.319829 (Hartree/Particle)
 Thermal correction to Energy=                    0.336763
 Thermal correction to Enthalpy=                  0.337707
 Thermal correction to Gibbs Free Energy=         0.276126
 Sum of electronic and zero-point Energies=          -2348.073912
 Sum of electronic and thermal Energies=             -2348.056978
 Sum of electronic and thermal Enthalpies=           -2348.056034
 Sum of electronic and thermal Free Energies=        -2348.117615
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  211.322             69.676            129.608
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             43.223
 Rotational               0.889              2.981             32.826
 Vibrational            209.544             63.714             53.560
 Vibration     1          0.595              1.978              4.859
 Vibration     2          0.596              1.975              4.600
 Vibration     3          0.598              1.968              4.143
 Vibration     4          0.603              1.951              3.499
 Vibration     5          0.610              1.928              3.022
 Vibration     6          0.619              1.901              2.653
 Vibration     7          0.619              1.899              2.629
 Vibration     8          0.624              1.884              2.476
 Vibration     9          0.644              1.820              2.010
 Vibration    10          0.665              1.755              1.700
 Vibration    11          0.667              1.749              1.672
 Vibration    12          0.677              1.720              1.566
 Vibration    13          0.679              1.715              1.549
 Vibration    14          0.714              1.611              1.250
 Vibration    15          0.720              1.595              1.210
 Vibration    16          0.736              1.549              1.111
 Vibration    17          0.756              1.497              1.010
 Vibration    18          0.766              1.470              0.962
 Vibration    19          0.769              1.462              0.949
 Vibration    20          0.789              1.411              0.868
 Vibration    21          0.804              1.372              0.812
 Vibration    22          0.828              1.315              0.736
 Vibration    23          0.846              1.273              0.684
 Vibration    24          0.930              1.088              0.497
 Vibration    25          0.968              1.014              0.435
 Vibration    26          0.971              1.006              0.429
 Vibration    27          0.975              0.999              0.424
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.979586-127       -127.008958       -292.448932
 Total V=0       0.126467D+21         20.101978         46.286514
 Vib (Bot)       0.128281-141       -141.891838       -326.718032
 Vib (Bot)    1  0.422269D+01          0.625589          1.440473
 Vib (Bot)    2  0.370231D+01          0.568473          1.308958
 Vib (Bot)    3  0.293002D+01          0.466870          1.075008
 Vib (Bot)    4  0.210073D+01          0.322371          0.742287
 Vib (Bot)    5  0.163306D+01          0.213002          0.490454
 Vib (Bot)    6  0.133783D+01          0.126400          0.291046
 Vib (Bot)    7  0.132012D+01          0.120613          0.277723
 Vib (Bot)    8  0.121274D+01          0.083767          0.192881
 Vib (Bot)    9  0.926804D+00         -0.033012         -0.076014
 Vib (Bot)   10  0.765666D+00         -0.115961         -0.267009
 Vib (Bot)   11  0.752174D+00         -0.123682         -0.284788
 Vib (Bot)   12  0.701568D+00         -0.153931         -0.354438
 Vib (Bot)   13  0.693635D+00         -0.158869         -0.365810
 Vib (Bot)   14  0.561797D+00         -0.250421         -0.576615
 Vib (Bot)   15  0.545232D+00         -0.263418         -0.606543
 Vib (Bot)   16  0.504553D+00         -0.297093         -0.684082
 Vib (Bot)   17  0.464179D+00         -0.333314         -0.767485
 Vib (Bot)   18  0.445332D+00         -0.351316         -0.808935
 Vib (Bot)   19  0.440258D+00         -0.356293         -0.820394
 Vib (Bot)   20  0.408966D+00         -0.388313         -0.894123
 Vib (Bot)   21  0.387216D+00         -0.412046         -0.948772
 Vib (Bot)   22  0.358293D+00         -0.445762         -1.026404
 Vib (Bot)   23  0.338515D+00         -0.470423         -1.083188
 Vib (Bot)   24  0.267144D+00         -0.573255         -1.319968
 Vib (Bot)   25  0.243156D+00         -0.614115         -1.414051
 Vib (Bot)   26  0.240946D+00         -0.618079         -1.423180
 Vib (Bot)   27  0.238757D+00         -0.622044         -1.432310
 Vib (V=0)       0.165614D+06          5.219097         12.017414
 Vib (V=0)    1  0.475219D+01          0.676894          1.558606
 Vib (V=0)    2  0.423592D+01          0.626948          1.443601
 Vib (V=0)    3  0.347237D+01          0.540626          1.244838
 Vib (V=0)    4  0.265942D+01          0.424786          0.978107
 Vib (V=0)    5  0.220789D+01          0.343977          0.792036
 Vib (V=0)    6  0.192821D+01          0.285154          0.656591
 Vib (V=0)    7  0.191164D+01          0.281405          0.647959
 Vib (V=0)    8  0.181177D+01          0.258102          0.594303
 Vib (V=0)    9  0.155307D+01          0.191192          0.440236
 Vib (V=0)   10  0.141446D+01          0.150592          0.346751
 Vib (V=0)   11  0.140320D+01          0.147119          0.338753
 Vib (V=0)   12  0.136151D+01          0.134020          0.308593
 Vib (V=0)   13  0.135506D+01          0.131959          0.303846
 Vib (V=0)   14  0.125207D+01          0.097630          0.224802
 Vib (V=0)   15  0.123978D+01          0.093346          0.214936
 Vib (V=0)   16  0.121033D+01          0.082905          0.190896
 Vib (V=0)   17  0.118225D+01          0.072709          0.167418
 Vib (V=0)   18  0.116957D+01          0.068025          0.156634
 Vib (V=0)   19  0.116620D+01          0.066774          0.153754
 Vib (V=0)   20  0.114595D+01          0.059166          0.136235
 Vib (V=0)   21  0.113241D+01          0.054002          0.124344
 Vib (V=0)   22  0.111512D+01          0.047322          0.108963
 Vib (V=0)   23  0.110381D+01          0.042896          0.098772
 Vib (V=0)   24  0.106689D+01          0.028120          0.064749
 Vib (V=0)   25  0.105599D+01          0.023660          0.054479
 Vib (V=0)   26  0.105503D+01          0.023264          0.053567
 Vib (V=0)   27  0.105408D+01          0.022874          0.052668
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.229324D+09          8.360449         19.250646
 Rotational      0.332990D+07          6.522432         15.018454
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       28           0.000000000    0.000000000   -0.000036981
      2        7           0.000016409   -0.000025090    0.000012903
      3        7          -0.000008500   -0.000029420   -0.000010402
      4        7           0.000008500    0.000029420   -0.000010402
      5        7          -0.000016409    0.000025090    0.000012903
      6        6          -0.000012150    0.000002209    0.000004455
      7        1           0.000004897    0.000002317   -0.000007424
      8        6           0.000009887    0.000010029   -0.000012470
      9        1           0.000000486   -0.000001750   -0.000002677
     10        6          -0.000009307    0.000005928    0.000014783
     11        1           0.000000291   -0.000001907    0.000000838
     12        6           0.000001385   -0.000013547    0.000004025
     13        6           0.000010962    0.000024565    0.000010930
     14        1          -0.000000808   -0.000001909    0.000000997
     15        6          -0.000011474    0.000013314    0.000011659
     16        1           0.000011100   -0.000002914   -0.000000668
     17        6           0.000011525    0.000001691   -0.000002402
     18        1          -0.000002776   -0.000001846   -0.000000517
     19        1          -0.000003618    0.000002985   -0.000000029
     20        6          -0.000008927    0.000004225   -0.000005005
     21        1           0.000004332    0.000001488   -0.000000542
     22        1           0.000004963   -0.000002309    0.000000038
     23        6           0.000008927   -0.000004225   -0.000005005
     24        1          -0.000004963    0.000002309    0.000000038
     25        1          -0.000004332   -0.000001488   -0.000000542
     26        6          -0.000011525   -0.000001691   -0.000002402
     27        1           0.000003618   -0.000002985   -0.000000029
     28        1           0.000002776    0.000001846   -0.000000517
     29        6           0.000011474   -0.000013314    0.000011659
     30        1          -0.000011100    0.000002914   -0.000000668
     31        6          -0.000010962   -0.000024565    0.000010930
     32        1           0.000000808    0.000001909    0.000000997
     33        6          -0.000001385    0.000013547    0.000004025
     34        6           0.000009307   -0.000005928    0.000014783
     35        1          -0.000000291    0.000001907    0.000000838
     36        6          -0.000009887   -0.000010029   -0.000012470
     37        1          -0.000000486    0.000001750   -0.000002677
     38        6           0.000012150   -0.000002209    0.000004455
     39        1          -0.000004897   -0.000002317   -0.000007424
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000036981 RMS     0.000009903
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.154996D+03 -0.136573D+02  0.000000D+00
      2  -0.136573D+02  0.392674D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.405557D+03
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.492854D+02 -0.309555D+03  0.000000D+00
      2   0.403649D+02 -0.248069D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00 -0.922381D+02
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1   0.000000D+00  0.000000D+00 -0.245814D+03
      2   0.000000D+00  0.000000D+00  0.282148D+03
      3   0.000000D+00  0.000000D+00 -0.363330D+02
      4   0.000000D+00  0.000000D+00 -0.675496D+02
      5  -0.696797D+02 -0.627452D+02  0.000000D+00
      6  -0.992186D+02  0.803357D+03  0.000000D+00
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=   117 ND12= 1 LenFil=    4215:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.000000D+00  0.000000D+00 -0.339067D+01  0.000000D+00  0.000000D+00
      2   0.000000D+00  0.166968D-05 -0.777603D+01  0.000000D+00  0.294509D-05
      3  -0.339067D+01 -0.777603D+01  0.129409D-05 -0.281054D+00 -0.349965D+01
                 6             7             8             9            10 
      1  -0.281054D+00  0.129643D+01  0.237975D+01  0.000000D+00  0.973022D-01
      2  -0.349965D+01  0.237975D+01 -0.179396D+02  0.000000D+00 -0.352694D+01
      3   0.000000D+00  0.000000D+00  0.000000D+00 -0.120534D+02  0.424470D+00
                11            12            13            14            15 
      1  -0.352694D+01  0.424470D+00  0.685368D+00  0.103660D+01  0.125423D+01
      2   0.160108D+02  0.941988D+00  0.103660D+01 -0.631751D+01  0.862156D+01
      3   0.941988D+00  0.127333D+02  0.125423D+01  0.862156D+01 -0.442976D+02
                16            17            18            19            20 
      1  -0.471431D+00  0.468661D+01 -0.175727D+01  0.331555D+00  0.199911D+01
      2   0.468661D+01 -0.796735D+02  0.250776D+01  0.199911D+01 -0.232826D+02
      3  -0.175727D+01  0.250776D+01  0.390801D+02 -0.161745D+01 -0.171246D+00
                21            22            23            24            25 
      1  -0.161745D+01 -0.211671D+01  0.114690D+02  0.914601D+01 -0.197576D+01
      2  -0.171246D+00  0.114690D+02 -0.135794D+03 -0.933951D+02  0.293261D+01
      3  -0.234854D+02  0.914601D+01 -0.933951D+02 -0.120957D+03  0.427160D+01
                26            27            28            29            30 
      1   0.293261D+01  0.427160D+01 -0.331556D+00 -0.199911D+01 -0.161745D+01
      2  -0.185996D+02 -0.338093D+01 -0.199911D+01  0.232826D+02 -0.171245D+00
      3  -0.338093D+01 -0.392990D+02 -0.161745D+01 -0.171245D+00  0.234854D+02
                31            32            33            34            35 
      1   0.211671D+01 -0.114690D+02  0.914601D+01 -0.197576D+01  0.293261D+01
      2  -0.114690D+02  0.135794D+03 -0.933951D+02  0.293261D+01 -0.185996D+02
      3   0.914601D+01 -0.933951D+02  0.120957D+03 -0.427160D+01  0.338093D+01
                36            37            38            39            40 
      1  -0.427160D+01 -0.973021D-01  0.352694D+01  0.424470D+00 -0.685368D+00
      2   0.338093D+01  0.352694D+01 -0.160108D+02  0.941988D+00 -0.103660D+01
      3  -0.392990D+02  0.424470D+00  0.941988D+00 -0.127333D+02  0.125423D+01
                41            42            43            44            45 
      1  -0.103660D+01  0.125423D+01 -0.471431D+00  0.468661D+01  0.175727D+01
      2   0.631751D+01  0.862156D+01  0.468661D+01 -0.796735D+02 -0.250776D+01
      3   0.862156D+01  0.442976D+02  0.175727D+01 -0.250776D+01  0.390801D+02
                46            47            48            49            50 
      1  -0.118901D+01  0.399008D+01  0.850116D+01 -0.375324D+01 -0.222744D+01
      2   0.399008D+01 -0.968324D+01  0.196614D+01 -0.222744D+01  0.475656D+02
      3   0.850116D+01  0.196614D+01 -0.394712D+00  0.316062D+01 -0.934854D+01
                51            52            53            54            55 
      1   0.316062D+01  0.189497D+01 -0.441897D+01  0.178421D+01  0.191599D+00
      2  -0.934854D+01 -0.441897D+01  0.815658D+02 -0.942728D+01 -0.124169D+01
      3  -0.466060D+02  0.178421D+01 -0.942728D+01 -0.432946D+01 -0.101581D+01
                56            57            58            59            60 
      1  -0.124169D+01 -0.101581D+01 -0.127957D+00 -0.220261D+00  0.254707D+00
      2   0.381931D+00  0.107170D+00 -0.220261D+00  0.145308D+01  0.186250D+00
      3   0.107170D+00  0.157437D+01  0.254707D+00  0.186250D+00 -0.203719D+01
                61            62            63            64            65 
      1   0.717300D+00 -0.150148D+00 -0.512875D+00 -0.155472D+01  0.554175D+01
      2  -0.150148D+00  0.216805D+01  0.355140D+00  0.554175D+01  0.534888D-01
      3  -0.512875D+00  0.355140D+00  0.765357D+01  0.727927D+01  0.259565D-01
                66            67            68            69            70 
      1   0.727927D+01  0.127099D+01  0.163558D+01 -0.350115D+01  0.374820D+01
      2   0.259565D-01  0.163558D+01 -0.429064D+02  0.290161D+02 -0.864871D+00
      3  -0.237326D+01 -0.350115D+01  0.290161D+02  0.396036D+02  0.192992D+01
                71            72            73            74            75 
      1  -0.864871D+00  0.192992D+01  0.495787D-01 -0.234880D+00 -0.824795D+00
      2   0.322153D+02 -0.733859D+01 -0.234880D+00 -0.528291D+00 -0.124490D+01
      3  -0.733859D+01 -0.184660D+02 -0.824795D+00 -0.124490D+01 -0.668667D+00
                76            77            78            79            80 
      1   0.391897D+00 -0.448216D+00 -0.523247D+00  0.794092D+00 -0.753987D+00
      2  -0.448216D+00  0.427600D+01  0.512029D+01 -0.753987D+00  0.711914D+01
      3  -0.523247D+00  0.512029D+01  0.491020D+01 -0.101927D+01  0.794009D+01
                81            82            83            84            85 
      1  -0.101927D+01 -0.119267D+01  0.996858D+01  0.211073D+01  0.387190D+01
      2   0.794009D+01  0.996858D+01  0.268230D+00 -0.193475D+01 -0.161832D+01
      3   0.125832D+02  0.211073D+01 -0.193475D+01 -0.126774D+01 -0.248837D+01
                86            87            88            89            90 
      1  -0.161832D+01 -0.248837D+01 -0.228568D+01 -0.791395D+00 -0.393836D+01
      2   0.239665D+02  0.261307D+02 -0.791395D+00 -0.622392D+01  0.410496D+02
      3   0.261307D+02  0.310152D+02 -0.393836D+01  0.410496D+02  0.286160D+02
                91            92            93            94            95 
      1   0.110994D+00 -0.877736D+00 -0.328047D+00  0.754517D+00 -0.760016D+00
      2  -0.877736D+00 -0.136823D+01 -0.768978D+00 -0.760016D+00  0.170435D+02
      3  -0.328047D+00 -0.768978D+00 -0.132085D+01  0.103686D+00  0.111137D+00
                96            97            98            99           100 
      1   0.103686D+00 -0.168160D+00  0.390635D-01 -0.167804D+00  0.715210D+00
      2   0.111137D+00  0.390635D-01 -0.439545D+01  0.191287D+01  0.221766D+00
      3  -0.206325D+01 -0.167804D+00  0.191287D+01  0.704289D+00 -0.298135D+01
               101           102           103           104           105 
      1   0.221766D+00 -0.298135D+01 -0.161450D+01  0.248798D+01  0.200635D+01
      2   0.276503D+01  0.487340D+01  0.248798D+01 -0.225092D+02 -0.383751D+02
      3   0.487340D+01 -0.489845D+00  0.200635D+01 -0.383751D+02  0.114012D+02
               106           107           108           109           110 
      1  -0.158875D+01  0.445897D+01  0.263000D+01  0.165856D+00  0.286118D+01
      2   0.445897D+01 -0.570697D+02 -0.345693D+02  0.286118D+01  0.661646D+00
      3   0.263000D+01 -0.345693D+02 -0.494371D+02 -0.273312D+01  0.458984D+00
               111           112           113           114           115 
      1  -0.273312D+01  0.263471D+01 -0.100938D+02 -0.702943D+01 -0.449969D+00
      2   0.458984D+00 -0.100938D+02  0.128821D+03  0.802844D+02 -0.286993D+01
      3   0.500489D+01 -0.702943D+01  0.802844D+02  0.113343D+03 -0.801658D+00
               116           117           118           119           120 
      1  -0.286993D+01 -0.801658D+00  0.109233D+00  0.425363D-01 -0.222427D+00
      2   0.466357D+02  0.273973D+02  0.425363D-01  0.311190D+01 -0.460592D+00
      3   0.273973D+02  0.238157D+02 -0.222427D+00 -0.460592D+00  0.362093D+01
               121           122           123           124           125 
      1   0.449248D+00  0.680367D+00 -0.547913D-01 -0.269529D+00 -0.598102D+00
      2   0.680367D+00  0.299245D+01 -0.563737D+01 -0.598102D+00 -0.441982D+00
      3  -0.547913D-01 -0.563737D+01  0.194966D+01 -0.264221D+00  0.716931D+01
               126           127           128           129           130 
      1  -0.264221D+00 -0.772155D+01  0.299630D+01  0.462692D+01  0.152442D+01
      2   0.716931D+01  0.299630D+01  0.100187D+02 -0.699637D+01 -0.801706D+00
      3   0.116341D+01  0.462692D+01 -0.699637D+01 -0.102140D+02 -0.227158D+01
               131           132           133           134           135 
      1  -0.801706D+00 -0.227158D+01  0.115070D+01 -0.344853D+01 -0.480455D+01
      2  -0.138533D+01  0.562357D+01 -0.344853D+01  0.114005D+02  0.109280D+02
      3   0.562357D+01  0.728317D+01 -0.480455D+01  0.109280D+02  0.290502D+02
               136           137           138           139           140 
      1   0.732691D+01 -0.209583D+01 -0.625564D+01 -0.757233D+00  0.117236D+01
      2  -0.209583D+01  0.557702D+00  0.594455D+01  0.117236D+01 -0.308284D+01
      3  -0.625564D+01  0.594455D+01  0.141765D+02  0.328641D+00 -0.742169D+00
               141           142           143           144           145 
      1   0.328641D+00 -0.525643D+00  0.823568D+00  0.160797D+01  0.603463D+01
      2  -0.742169D+00  0.823568D+00 -0.744303D+01 -0.236296D+01 -0.194240D+01
      3  -0.436872D+00  0.160797D+01 -0.236296D+01 -0.995236D+01  0.163887D+00
               146           147           148           149           150 
      1  -0.194240D+01  0.163887D+00 -0.132830D+01 -0.238332D+01  0.147436D-01
      2  -0.588804D+01  0.186903D+01 -0.238332D+01  0.188416D+01  0.374469D+00
      3   0.186903D+01 -0.238956D+01  0.147436D-01  0.374469D+00  0.922770D+01
               151           152           153           154           155 
      1  -0.124007D+00  0.190239D+00 -0.491636D+00  0.600330D+00  0.168943D+01
      2   0.190239D+00  0.237096D+01  0.244466D+01  0.168943D+01  0.217627D+01
      3  -0.491636D+00  0.244466D+01 -0.526346D+01 -0.630420D+00 -0.101357D+01
               156           157           158           159           160 
      1  -0.630420D+00  0.126566D+01  0.163157D+01 -0.370702D+00 -0.128475D+00
      2  -0.101357D+01  0.163157D+01  0.671747D+01 -0.262258D+01 -0.202144D+00
      3   0.225949D+01 -0.370702D+00 -0.262258D+01  0.261023D+01  0.699613D+00
               161           162           163           164           165 
      1  -0.202144D+00  0.699613D+00 -0.646234D+01  0.175690D+01 -0.165119D+01
      2  -0.504889D+00  0.126408D+01  0.175690D+01 -0.132155D+01  0.688228D+00
      3   0.126408D+01 -0.231473D+00 -0.165119D+01  0.688228D+00 -0.365554D+01
               166           167           168           169           170 
      1   0.813380D+00 -0.901559D+00  0.433305D+00 -0.773901D-01  0.346928D-01
      2  -0.901559D+00  0.183691D+01 -0.596417D+00  0.346928D-01 -0.687573D+00
      3   0.433305D+00 -0.596417D+00 -0.791256D+00 -0.930412D+00  0.194959D+00
               171           172           173           174           175 
      1  -0.930412D+00 -0.711078D+01 -0.588272D+00  0.203000D+01  0.347507D-02
      2   0.194959D+00 -0.588272D+00  0.203339D+01 -0.119497D+01  0.141034D+01
      3   0.511434D+00  0.203000D+01 -0.119497D+01  0.492124D+01 -0.709373D+00
               176           177           178           179           180 
      1   0.141034D+01 -0.709373D+00  0.821148D+00 -0.444078D+00  0.222539D+01
      2  -0.416803D+00  0.121086D+01 -0.444078D+00  0.252147D+01 -0.572788D+01
      3   0.121086D+01 -0.966856D+01  0.222539D+01 -0.572788D+01  0.427852D+01
               181           182           183           184           185 
      1   0.780952D+01  0.945336D+00 -0.322379D+01 -0.143750D+00  0.740289D+00
      2   0.945336D+00  0.145696D+01 -0.295082D+00  0.740289D+00 -0.140047D+00
      3  -0.322379D+01 -0.295082D+00  0.372372D+01 -0.215618D-01 -0.639144D+00
               186           187           188           189           190 
      1  -0.215618D-01 -0.717996D+00 -0.684786D-01  0.120032D+01 -0.219874D+00
      2  -0.639144D+00 -0.684786D-01 -0.422450D-01  0.896495D+00  0.798032D+00
      3   0.664488D+00  0.120032D+01  0.896495D+00 -0.117161D+01 -0.195706D+01
               191           192           193           194           195 
      1   0.798032D+00 -0.195706D+01  0.611636D+00 -0.656500D+00  0.408442D+00
      2  -0.142746D+01  0.109301D+01 -0.656500D+00  0.295349D+01 -0.357310D+01
      3   0.109301D+01 -0.461319D+01  0.408442D+00 -0.357310D+01  0.678798D+01
               196           197           198           199           200 
      1  -0.991838D+00  0.255007D+00 -0.130567D+01  0.711078D+01  0.588272D+00
      2   0.255007D+00 -0.194517D+01  0.427800D+01  0.588272D+00 -0.203339D+01
      3  -0.130567D+01  0.427800D+01 -0.132793D+02  0.203000D+01 -0.119497D+01
               201           202           203           204           205 
      1   0.203000D+01 -0.347511D-02 -0.141034D+01 -0.709373D+00  0.821148D+00
      2  -0.119497D+01 -0.141034D+01  0.416803D+00  0.121086D+01 -0.444078D+00
      3  -0.492124D+01 -0.709373D+00  0.121086D+01  0.966856D+01 -0.222539D+01
               206           207           208           209           210 
      1  -0.444078D+00 -0.222539D+01  0.219874D+00 -0.798032D+00 -0.195706D+01
      2   0.252147D+01  0.572788D+01 -0.798032D+00  0.142746D+01  0.109301D+01
      3   0.572788D+01  0.427852D+01 -0.195706D+01  0.109301D+01  0.461319D+01
               211           212           213           214           215 
      1  -0.611636D+00  0.656500D+00  0.408442D+00 -0.991838D+00  0.255007D+00
      2   0.656500D+00 -0.295349D+01 -0.357310D+01  0.255007D+00 -0.194517D+01
      3   0.408442D+00 -0.357310D+01 -0.678798D+01  0.130567D+01 -0.427800D+01
               216           217           218           219           220 
      1   0.130567D+01 -0.780952D+01 -0.945336D+00 -0.322379D+01  0.143750D+00
      2  -0.427800D+01 -0.945336D+00 -0.145696D+01 -0.295083D+00 -0.740289D+00
      3  -0.132793D+02 -0.322379D+01 -0.295083D+00 -0.372372D+01 -0.215618D-01
               221           222           223           224           225 
      1  -0.740289D+00 -0.215618D-01 -0.717996D+00 -0.684787D-01 -0.120032D+01
      2   0.140047D+00 -0.639144D+00 -0.684787D-01 -0.422450D-01 -0.896495D+00
      3  -0.639144D+00 -0.664488D+00 -0.120032D+01 -0.896495D+00 -0.117161D+01
               226           227           228           229           230 
      1  -0.603463D+01  0.194240D+01  0.163887D+00  0.132830D+01  0.238332D+01
      2   0.194240D+01  0.588804D+01  0.186903D+01  0.238332D+01 -0.188416D+01
      3   0.163887D+00  0.186903D+01  0.238956D+01  0.147438D-01  0.374469D+00
               231           232           233           234           235 
      1   0.147438D-01 -0.124007D+00  0.190239D+00  0.491637D+00  0.646234D+01
      2   0.374469D+00  0.190239D+00  0.237096D+01 -0.244466D+01 -0.175690D+01
      3  -0.922770D+01  0.491637D+00 -0.244466D+01 -0.526346D+01 -0.165119D+01
               236           237           238           239           240 
      1  -0.175690D+01 -0.165119D+01 -0.813380D+00  0.901559D+00  0.433305D+00
      2   0.132155D+01  0.688228D+00  0.901559D+00 -0.183691D+01 -0.596417D+00
      3   0.688228D+00  0.365554D+01  0.433305D+00 -0.596417D+00  0.791256D+00
               241           242           243           244           245 
      1  -0.773902D-01  0.346928D-01  0.930412D+00 -0.600330D+00 -0.168943D+01
      2   0.346928D-01 -0.687573D+00 -0.194959D+00 -0.168943D+01 -0.217627D+01
      3   0.930412D+00 -0.194959D+00  0.511434D+00 -0.630420D+00 -0.101357D+01
               246           247           248           249           250 
      1  -0.630420D+00 -0.126566D+01 -0.163157D+01 -0.370702D+00 -0.128475D+00
      2  -0.101357D+01 -0.163157D+01 -0.671747D+01 -0.262258D+01 -0.202144D+00
      3  -0.225949D+01 -0.370702D+00 -0.262258D+01 -0.261023D+01 -0.699613D+00
               251           252           253           254           255 
      1  -0.202144D+00 -0.699613D+00  0.772155D+01 -0.299630D+01  0.462692D+01
      2  -0.504889D+00 -0.126408D+01 -0.299630D+01 -0.100187D+02 -0.699637D+01
      3  -0.126408D+01 -0.231473D+00  0.462692D+01 -0.699637D+01  0.102140D+02
               256           257           258           259           260 
      1  -0.152442D+01  0.801706D+00 -0.227158D+01  0.115070D+01 -0.344853D+01
      2   0.801706D+00  0.138533D+01  0.562357D+01 -0.344853D+01  0.114004D+02
      3  -0.227158D+01  0.562357D+01 -0.728317D+01  0.480455D+01 -0.109280D+02
               261           262           263           264           265 
      1   0.480455D+01 -0.732691D+01  0.209583D+01 -0.625564D+01  0.757233D+00
      2  -0.109280D+02  0.209583D+01 -0.557702D+00  0.594455D+01 -0.117236D+01
      3   0.290502D+02 -0.625564D+01  0.594455D+01 -0.141765D+02  0.328641D+00
               266           267           268           269           270 
      1  -0.117236D+01  0.328641D+00 -0.525643D+00  0.823568D+00 -0.160797D+01
      2   0.308284D+01 -0.742169D+00  0.823568D+00 -0.744303D+01  0.236296D+01
      3  -0.742169D+00  0.436872D+00 -0.160797D+01  0.236296D+01 -0.995236D+01
               271           272           273           274           275 
      1  -0.165856D+00 -0.286118D+01 -0.273312D+01 -0.263471D+01  0.100938D+02
      2  -0.286118D+01 -0.661647D+00  0.458984D+00  0.100938D+02 -0.128821D+03
      3  -0.273312D+01  0.458984D+00 -0.500489D+01 -0.702943D+01  0.802844D+02
               276           277           278           279           280 
      1  -0.702943D+01 -0.449969D+00 -0.286993D+01  0.801659D+00 -0.109233D+00
      2   0.802844D+02 -0.286993D+01  0.466357D+02 -0.273973D+02 -0.425362D-01
      3  -0.113343D+03  0.801659D+00 -0.273973D+02  0.238157D+02 -0.222427D+00
               281           282           283           284           285 
      1  -0.425362D-01 -0.222427D+00 -0.449248D+00 -0.680367D+00 -0.547913D-01
      2  -0.311190D+01 -0.460592D+00 -0.680367D+00 -0.299245D+01 -0.563737D+01
      3  -0.460592D+00 -0.362093D+01 -0.547913D-01 -0.563737D+01 -0.194966D+01
               286           287           288           289           290 
      1  -0.269529D+00 -0.598102D+00  0.264221D+00 -0.715209D+00 -0.221766D+00
      2  -0.598102D+00 -0.441982D+00 -0.716931D+01 -0.221766D+00 -0.276503D+01
      3   0.264221D+00 -0.716931D+01  0.116341D+01 -0.298135D+01  0.487340D+01
               291           292           293           294           295 
      1  -0.298135D+01  0.161450D+01 -0.248798D+01  0.200635D+01 -0.158875D+01
      2   0.487340D+01 -0.248798D+01  0.225092D+02 -0.383751D+02  0.445897D+01
      3   0.489844D+00  0.200635D+01 -0.383751D+02 -0.114012D+02 -0.263000D+01
               296           297           298           299           300 
      1   0.445897D+01 -0.263000D+01  0.119267D+01 -0.996858D+01  0.211073D+01
      2  -0.570697D+02  0.345693D+02 -0.996858D+01 -0.268230D+00 -0.193475D+01
      3   0.345693D+02 -0.494371D+02  0.211073D+01 -0.193475D+01  0.126775D+01
               301           302           303           304           305 
      1  -0.387190D+01  0.161832D+01 -0.248837D+01 -0.228568D+01 -0.791395D+00
      2   0.161832D+01 -0.239665D+02  0.261307D+02 -0.791395D+00 -0.622392D+01
      3  -0.248837D+01  0.261307D+02 -0.310152D+02  0.393836D+01 -0.410496D+02
               306           307           308           309           310 
      1   0.393836D+01 -0.110994D+00  0.877736D+00 -0.328047D+00 -0.754517D+00
      2  -0.410496D+02  0.877736D+00  0.136823D+01 -0.768978D+00  0.760016D+00
      3   0.286160D+02 -0.328047D+00 -0.768978D+00  0.132085D+01  0.103686D+00
               311           312           313           314           315 
      1   0.760016D+00  0.103686D+00 -0.168160D+00  0.390635D-01  0.167804D+00
      2  -0.170435D+02  0.111137D+00  0.390635D-01 -0.439545D+01 -0.191287D+01
      3   0.111137D+00  0.206325D+01  0.167804D+00 -0.191287D+01  0.704289D+00
               316           317           318           319           320 
      1   0.155472D+01 -0.554175D+01  0.727927D+01 -0.127099D+01 -0.163558D+01
      2  -0.554175D+01 -0.534883D-01  0.259563D-01 -0.163558D+01  0.429064D+02
      3   0.727927D+01  0.259563D-01  0.237326D+01 -0.350115D+01  0.290161D+02
               321           322           323           324           325 
      1  -0.350115D+01  0.374820D+01 -0.864871D+00 -0.192992D+01 -0.495787D-01
      2   0.290161D+02 -0.864871D+00  0.322153D+02  0.733859D+01  0.234880D+00
      3  -0.396036D+02 -0.192992D+01  0.733859D+01 -0.184660D+02 -0.824795D+00
               326           327           328           329           330 
      1   0.234880D+00 -0.824795D+00 -0.391897D+00  0.448216D+00 -0.523247D+00
      2   0.528291D+00 -0.124490D+01  0.448216D+00 -0.427600D+01  0.512029D+01
      3  -0.124490D+01  0.668667D+00 -0.523247D+00  0.512029D+01 -0.491020D+01
               331           332           333           334           335 
      1   0.794092D+00 -0.753987D+00  0.101927D+01  0.118901D+01 -0.399008D+01
      2  -0.753987D+00  0.711914D+01 -0.794009D+01 -0.399008D+01  0.968324D+01
      3   0.101927D+01 -0.794009D+01  0.125832D+02  0.850116D+01  0.196614D+01
               336           337           338           339           340 
      1   0.850116D+01  0.375324D+01  0.222744D+01  0.316062D+01  0.189497D+01
      2   0.196614D+01  0.222744D+01 -0.475656D+02 -0.934854D+01 -0.441897D+01
      3   0.394712D+00  0.316062D+01 -0.934854D+01  0.466060D+02 -0.178421D+01
               341           342           343           344           345 
      1  -0.441897D+01 -0.178421D+01 -0.191599D+00  0.124169D+01 -0.101581D+01
      2   0.815658D+02  0.942728D+01  0.124169D+01 -0.381931D+00  0.107170D+00
      3   0.942728D+01 -0.432946D+01 -0.101581D+01  0.107170D+00 -0.157437D+01
               346           347           348           349           350 
      1   0.127957D+00  0.220261D+00  0.254707D+00  0.717300D+00 -0.150148D+00
      2   0.220261D+00 -0.145308D+01  0.186250D+00 -0.150148D+00  0.216805D+01
      3   0.254707D+00  0.186250D+00  0.203719D+01  0.512875D+00 -0.355140D+00
               351 
      1   0.512875D+00
      2  -0.355140D+00
      3   0.765357D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.177972D-03  0.261486D-03  0.212243D+01  0.161996D-02  0.264963D-02
      2   0.116092D-03  0.442088D-03  0.317226D+02 -0.337772D-03 -0.451052D-04
      3  -0.347496D+00  0.226032D+03 -0.705248D-04  0.205574D+02  0.113850D+02
                 6             7             8             9            10 
      1  -0.293324D+03 -0.196262D+02  0.380474D+03  0.125509D-02  0.275524D+02
      2   0.440669D+02 -0.981075D+01 -0.121686D+03  0.226554D-03  0.110287D+02
      3  -0.112560D-03  0.113653D-03  0.348893D-03 -0.363992D+03  0.967340D+01
                11            12            13            14            15 
      1  -0.143529D+02 -0.240829D+02 -0.397138D+01 -0.227630D+03  0.370138D+03
      2  -0.180358D+03 -0.141219D+02 -0.748644D+00 -0.104273D+03 -0.373028D+02
      3  -0.791057D+02 -0.442269D+03  0.548955D+01 -0.441599D+02 -0.954905D+02
                16            17            18            19            20 
      1   0.144608D+02 -0.116068D+03 -0.271613D+03 -0.341081D+02  0.256938D+02
      2  -0.356175D+01  0.306790D+01 -0.470461D+01 -0.194832D+02  0.264118D+03
      3  -0.474839D+01 -0.176091D+03 -0.396046D+03 -0.772274D+01  0.281027D+02
                21            22            23            24            25 
      1   0.456187D+02 -0.492522D+02  0.481633D+03  0.711045D+03 -0.234292D+02
      2  -0.261113D+02 -0.251571D+02 -0.560714D+02  0.367397D+02 -0.822511D+01
      3   0.618543D+03 -0.326037D+01  0.218981D+03 -0.589148D+02  0.248308D+01
                26            27            28            29            30 
      1   0.129419D+03  0.110235D+03  0.341081D+02 -0.256939D+02  0.456188D+02
      2   0.155871D+03 -0.260248D+01  0.194832D+02 -0.264118D+03 -0.261113D+02
      3  -0.170044D+02  0.481217D+03 -0.772275D+01  0.281027D+02 -0.618543D+03
                31            32            33            34            35 
      1   0.492522D+02 -0.481633D+03  0.711045D+03 -0.234293D+02  0.129419D+03
      2   0.251572D+02  0.560714D+02  0.367395D+02 -0.822506D+01  0.155871D+03
      3  -0.326042D+01  0.218981D+03  0.589148D+02 -0.248313D+01  0.170044D+02
                36            37            38            39            40 
      1  -0.110235D+03 -0.275525D+02  0.143529D+02 -0.240831D+02  0.397139D+01
      2   0.260220D+01 -0.110286D+02  0.180357D+03 -0.141219D+02  0.748646D+00
      3   0.481217D+03  0.967342D+01 -0.791057D+02  0.442269D+03  0.548951D+01
                41            42            43            44            45 
      1   0.227630D+03  0.370138D+03  0.144608D+02 -0.116068D+03  0.271613D+03
      2   0.104273D+03 -0.373029D+02 -0.356175D+01  0.306786D+01  0.470475D+01
      3  -0.441599D+02  0.954904D+02  0.474841D+01  0.176090D+03 -0.396046D+03
                46            47            48            49            50 
      1  -0.561724D+02  0.547310D+00  0.246298D+01 -0.191752D+02  0.555431D+02
      2  -0.599634D+01  0.805895D+02 -0.147038D+02  0.184238D+02 -0.491097D+02
      3  -0.747590D+01 -0.696675D+02  0.144958D+03 -0.162647D+02  0.102000D+03
                51            52            53            54            55 
      1   0.269084D+03 -0.114172D+02  0.969453D+02  0.613869D+02  0.107556D+02
      2   0.239805D+02  0.499792D+01 -0.383064D+02  0.311993D+02  0.165965D+01
      3   0.329741D+02  0.227334D+01  0.164853D+03  0.523998D+02  0.214942D+01
                56            57            58            59            60 
      1  -0.799505D+01 -0.580402D+01 -0.127703D+01 -0.108241D+02  0.232763D+02
      2  -0.210790D+02  0.857009D+00  0.213687D+01 -0.180461D+01  0.207509D+01
      3   0.222407D+01 -0.607879D+02  0.210688D+01  0.451625D+01 -0.283947D+01
                61            62            63            64            65 
      1   0.360977D+01  0.909850D+00 -0.341567D+02 -0.269889D+02  0.133416D+02
      2  -0.395727D+01 -0.258886D+01 -0.162379D+01  0.151374D+01  0.796468D+01
      3  -0.240338D+01  0.264728D+01 -0.461061D+01 -0.908798D+01 -0.102447D+02
                66            67            68            69            70 
      1   0.134257D+02  0.203913D+02 -0.186777D+03 -0.217582D+03 -0.967153D+01
      2  -0.370357D+01 -0.107731D+02  0.214569D+02 -0.461794D+02 -0.135809D+02
      3   0.100395D+03  0.107970D+02 -0.157260D+03 -0.407040D+02  0.204416D+02
                71            72            73            74            75 
      1   0.690759D+02  0.853478D+02  0.390745D+01  0.536181D+00 -0.217023D+01
      2  -0.306306D+02  0.186921D+02  0.289067D+00 -0.577770D+01  0.390775D+01
      3   0.771729D+02  0.192771D+02  0.142175D+01  0.135254D+02 -0.187099D+02
                76            77            78            79            80 
      1   0.618198D+00 -0.420324D+01 -0.573115D+01  0.259975D+01 -0.126390D+02
      2  -0.309813D+01 -0.173444D+01 -0.442417D+00 -0.499609D+01 -0.152822D+01
      3   0.312089D+01 -0.206897D+01 -0.126354D+02  0.106959D+01  0.206235D+01
                81            82            83            84            85 
      1  -0.321255D+02  0.659683D+01  0.341608D+01 -0.492092D+01  0.984388D+01
      2   0.127220D+00 -0.172066D+01 -0.142390D+02  0.301897D+02 -0.759549D+01
      3  -0.811854D+01  0.903616D+00  0.343150D+02 -0.253878D+02  0.180258D+02
                86            87            88            89            90 
      1  -0.850929D+02 -0.132520D+03  0.162770D+02 -0.199761D+03 -0.839051D+02
      2   0.178563D+01 -0.172732D+02  0.112849D+02  0.145470D+02 -0.494787D+02
      3  -0.599556D+02 -0.521457D+02 -0.892614D+01 -0.142469D+03  0.188741D+02
                91            92            93            94            95 
      1  -0.334082D+00  0.337419D+01  0.203866D+01 -0.218270D+01  0.306289D+02
      2  -0.596027D+00  0.118358D+02  0.187728D+01 -0.652660D+00 -0.251398D+00
      3  -0.100244D+01  0.283477D+01  0.346711D+02  0.624197D+01  0.255463D+01
                96            97            98            99           100 
      1   0.103746D+02  0.715614D+00 -0.124466D+02  0.131273D+00  0.780216D+01
      2  -0.657216D+00 -0.821501D+00 -0.161213D+00 -0.938106D+00 -0.531298D+01
      3   0.244043D+01 -0.191647D+01 -0.335780D+01  0.513628D+00 -0.465814D+01
               101           102           103           104           105 
      1  -0.141588D+02 -0.679721D+00  0.594992D+00  0.150189D+03 -0.212551D+03
      2   0.842056D+02  0.333194D+02  0.123465D+01  0.166640D+02  0.389553D+02
      3   0.240365D+02  0.189266D+03 -0.154507D+02  0.782592D+02 -0.131046D+03
               106           107           108           109           110 
      1  -0.800279D+01  0.619583D+02  0.266181D+03  0.123550D+02  0.346011D+01
      2  -0.130454D+02 -0.260448D+02  0.227820D+02 -0.379752D+00 -0.217279D+02
      3   0.978472D+01  0.767454D+02  0.652125D+02  0.554886D+01 -0.229163D+02
               111           112           113           114           115 
      1  -0.194962D+02  0.455880D+02 -0.441495D+03 -0.707968D+03 -0.403619D+01
      2   0.626171D+02  0.169628D+02 -0.232633D+02 -0.203370D+02  0.117594D+02
      3  -0.166076D+03  0.975672D+00 -0.153483D+03 -0.207471D+03 -0.128689D+02
               116           117           118           119           120 
      1  -0.684916D+02 -0.483651D+02  0.581577D+01 -0.324263D+01  0.489104D+01
      2   0.248889D+02 -0.374772D+02  0.533349D+01 -0.800266D+02 -0.116910D+02
      3  -0.103330D+03  0.809047D+01  0.700280D+01 -0.434166D+02 -0.193786D+03
               121           122           123           124           125 
      1  -0.998430D+00  0.125645D+02 -0.257818D+01  0.254429D+01 -0.231106D+02
      2   0.211767D+01 -0.758778D+01  0.285647D+00 -0.162163D+00 -0.809301D+01
      3   0.478354D+01 -0.165062D+01 -0.284481D+02 -0.407309D+00 -0.582138D+01
               126           127           128           129           130 
      1  -0.207155D+02 -0.285006D+02  0.385408D+02  0.553595D+02  0.117415D+02
      2  -0.161721D+01 -0.147546D+02 -0.260501D+02  0.172189D+02  0.480859D+01
      3  -0.332356D+02  0.352521D-01 -0.912437D+02 -0.427767D+02  0.138512D+01
               131           132           133           134           135 
      1  -0.705548D+02 -0.529336D+02  0.270703D+02 -0.469456D+02 -0.135923D+03
      2  -0.437367D+02 -0.258308D+01  0.385952D+01 -0.288884D+02  0.196283D+02
      3   0.211387D+02 -0.170381D+03 -0.239179D-01  0.906470D+00 -0.301566D+02
               136           137           138           139           140 
      1   0.212971D+02 -0.128522D+02 -0.603259D+02 -0.516034D+01  0.179440D+02
      2   0.149343D+02  0.134187D+01  0.208297D+01 -0.148605D+01  0.613482D+01
      3   0.727308D+01  0.493054D+01 -0.327845D+01  0.198193D+00  0.462753D+01
               141           142           143           144           145 
      1  -0.380276D+01 -0.500057D+01  0.102102D+02  0.354834D+02  0.897516D+01
      2  -0.967545D+00 -0.347769D+01  0.113158D+02  0.685633D+00  0.212704D+02
      3   0.216221D+02 -0.146700D+01  0.900332D+01  0.254853D+02  0.927712D+01
               146           147           148           149           150 
      1   0.822850D+01 -0.116126D+02  0.131071D+02  0.838948D+01 -0.210563D+02
      2  -0.177646D+02  0.758803D+01 -0.554682D+01 -0.814967D+01  0.537529D+01
      3  -0.225854D+01 -0.292205D+02 -0.125436D+01 -0.318882D+02  0.956566D+01
               151           152           153           154           155 
      1   0.195702D+00  0.107694D+01 -0.693580D+00 -0.614725D+01 -0.902027D+01
      2  -0.250979D+01 -0.574643D+01 -0.600081D+01  0.162214D+01  0.593409D+01
      3  -0.592204D+00 -0.143341D+02 -0.204818D+02  0.190287D+01  0.129742D+01
               156           157           158           159           160 
      1  -0.123605D+01 -0.663499D+01 -0.275195D+02  0.191042D+01 -0.763111D+00
      2  -0.269064D+00  0.461802D+01  0.387576D+01 -0.808146D+00 -0.824362D+00
      3  -0.303791D+00  0.523892D+01  0.392050D+01 -0.485591D+01 -0.138264D+00
               161           162           163           164           165 
      1  -0.137604D+00 -0.103951D+02 -0.417643D+01  0.497974D+01  0.714039D+01
      2  -0.100794D+00  0.300034D+01 -0.220002D+02  0.595380D+01 -0.228972D+00
      3   0.206706D+01  0.329540D+01 -0.117924D+02  0.231176D+00 -0.313219D+01
               166           167           168           169           170 
      1   0.273376D+01 -0.519872D+01  0.333624D+01  0.197773D+01  0.852606D+00
      2   0.263495D+01 -0.220912D+01  0.811859D+00 -0.117526D+01 -0.254913D+01
      3   0.215666D+01 -0.861802D+00  0.182202D+01  0.823597D-01  0.397631D+01
               171           172           173           174           175 
      1  -0.650522D+01  0.103781D+01 -0.609170D+01 -0.341636D-01 -0.758062D+01
      2  -0.279329D+01 -0.344721D+02 -0.321854D+01  0.163990D+02  0.991773D+00
      3  -0.438016D+01 -0.583459D+01 -0.359788D+01  0.804115D+01  0.145388D+01
               176           177           178           179           180 
      1  -0.970343D+01  0.305755D+01 -0.219402D+00  0.393124D+01  0.321291D+02
      2   0.783098D+01 -0.757780D+01  0.275715D+01 -0.426749D+01  0.130735D+02
      3   0.899969D+01 -0.488370D+01  0.294522D+00 -0.329878D+01  0.291923D+01
               181           182           183           184           185 
      1  -0.237038D+01 -0.911266D+01 -0.190519D+01 -0.363113D+01  0.240996D+01
      2   0.370926D+02  0.530338D+01 -0.992200D+01 -0.862004D+00  0.279130D+01
      3   0.660658D+01 -0.184417D+01 -0.219356D+01  0.932174D+00  0.144802D+00
               186           187           188           189           190 
      1   0.383309D+00 -0.591377D+00  0.325486D+00 -0.443736D+01 -0.233152D+01
      2   0.963602D-01 -0.373920D+01  0.456410D+00  0.651828D+01 -0.170133D+01
      3  -0.463626D+00 -0.466439D+00 -0.165356D+01 -0.274968D+00 -0.633905D+00
               191           192           193           194           195 
      1   0.687309D+01  0.269660D+00  0.332432D+01 -0.112794D+02  0.938870D+01
      2   0.477294D+01 -0.977625D+01  0.401831D+01 -0.438441D+01  0.377530D+01
      3   0.161237D+01 -0.173560D+00  0.179563D+01 -0.291905D+01  0.316870D+00
               196           197           198           199           200 
      1   0.726124D-01  0.128238D+02 -0.918706D+01 -0.103783D+01  0.609169D+01
      2  -0.842852D+01  0.301434D+01 -0.963147D+01  0.344721D+02  0.321849D+01
      3  -0.199309D+01 -0.138654D+01  0.201488D+01 -0.583460D+01 -0.359790D+01
               201           202           203           204           205 
      1  -0.341644D-01  0.758063D+01  0.970345D+01  0.305761D+01 -0.219344D+00
      2   0.163991D+02 -0.991757D+00 -0.783094D+01 -0.757781D+01  0.275716D+01
      3  -0.804116D+01  0.145389D+01  0.899970D+01  0.488370D+01 -0.294529D+00
               206           207           208           209           210 
      1   0.393120D+01 -0.321291D+02  0.233152D+01 -0.687310D+01  0.269656D+00
      2  -0.426746D+01 -0.130735D+02  0.170134D+01 -0.477294D+01 -0.977625D+01
      3   0.329878D+01  0.291924D+01 -0.633906D+00  0.161236D+01  0.173559D+00
               211           212           213           214           215 
      1  -0.332432D+01  0.112794D+02  0.938870D+01  0.726093D-01  0.128238D+02
      2  -0.401831D+01  0.438440D+01  0.377531D+01 -0.842852D+01  0.301434D+01
      3   0.179563D+01 -0.291905D+01 -0.316871D+00  0.199309D+01  0.138654D+01
               216           217           218           219           220 
      1   0.918707D+01  0.237038D+01  0.911266D+01 -0.190519D+01  0.363113D+01
      2   0.963148D+01 -0.370926D+02 -0.530337D+01 -0.992199D+01  0.862001D+00
      3   0.201488D+01  0.660657D+01 -0.184417D+01  0.219356D+01  0.932176D+00
               221           222           223           224           225 
      1  -0.240996D+01  0.383300D+00 -0.591382D+00  0.325481D+00  0.443738D+01
      2  -0.279131D+01  0.963803D-01 -0.373920D+01  0.456401D+00 -0.651829D+01
      3   0.144805D+00  0.463623D+00  0.466440D+00  0.165356D+01 -0.274969D+00
               226           227           228           229           230 
      1  -0.897515D+01 -0.822851D+01 -0.116127D+02 -0.131071D+02 -0.838949D+01
      2  -0.212705D+02  0.177646D+02  0.758800D+01  0.554683D+01  0.814967D+01
      3   0.927712D+01 -0.225851D+01  0.292205D+02 -0.125437D+01 -0.318883D+02
               231           232           233           234           235 
      1  -0.210563D+02  0.195591D+00  0.107693D+01  0.693606D+00  0.417642D+01
      2   0.537526D+01 -0.250980D+01 -0.574645D+01  0.600083D+01  0.220002D+02
      3  -0.956564D+01  0.592220D+00  0.143342D+02 -0.204817D+02 -0.117924D+02
               236           237           238           239           240 
      1  -0.497974D+01  0.714040D+01 -0.273377D+01  0.519873D+01  0.333624D+01
      2  -0.595380D+01 -0.228974D+00 -0.263495D+01  0.220911D+01  0.811864D+00
      3   0.231179D+00  0.313219D+01  0.215666D+01 -0.861802D+00 -0.182202D+01
               241           242           243           244           245 
      1   0.197773D+01  0.852611D+00  0.650521D+01  0.614725D+01  0.902027D+01
      2  -0.117526D+01 -0.254913D+01  0.279329D+01 -0.162213D+01 -0.593408D+01
      3  -0.823581D-01 -0.397631D+01 -0.438016D+01  0.190286D+01  0.129741D+01
               246           247           248           249           250 
      1  -0.123604D+01  0.663500D+01  0.275195D+02  0.191042D+01 -0.763112D+00
      2  -0.269056D+00 -0.461802D+01 -0.387576D+01 -0.808148D+00 -0.824361D+00
      3   0.303787D+00  0.523892D+01  0.392050D+01  0.485591D+01  0.138264D+00
               251           252           253           254           255 
      1  -0.137610D+00  0.103951D+02  0.285004D+02 -0.385412D+02  0.553596D+02
      2  -0.100793D+00 -0.300033D+01  0.147544D+02  0.260496D+02  0.172188D+02
      3  -0.206706D+01  0.329540D+01  0.353910D-01 -0.912433D+02  0.427767D+02
               256           257           258           259           260 
      1  -0.117414D+02  0.705548D+02 -0.529335D+02  0.270708D+02 -0.469453D+02
      2  -0.480842D+01  0.437367D+02 -0.258291D+01  0.385944D+01 -0.288882D+02
      3   0.138499D+01  0.211387D+02  0.170381D+03  0.239097D-01 -0.906497D+00
               261           262           263           264           265 
      1   0.135923D+03 -0.212971D+02  0.128522D+02 -0.603259D+02  0.516035D+01
      2  -0.196287D+02 -0.149343D+02 -0.134188D+01  0.208299D+01  0.148605D+01
      3  -0.301566D+02  0.727309D+01  0.493055D+01  0.327844D+01  0.198193D+00
               266           267           268           269           270 
      1  -0.179440D+02 -0.380274D+01 -0.500057D+01  0.102102D+02 -0.354834D+02
      2  -0.613483D+01 -0.967536D+00 -0.347770D+01  0.113158D+02 -0.685670D+00
      3   0.462753D+01 -0.216221D+02  0.146700D+01 -0.900332D+01  0.254853D+02
               271           272           273           274           275 
      1  -0.123549D+02 -0.346038D+01 -0.194963D+02 -0.455879D+02  0.441495D+03
      2   0.379745D+00  0.217278D+02  0.626171D+02 -0.169628D+02  0.232634D+02
      3   0.554895D+01 -0.229161D+02  0.166076D+03  0.975622D+00 -0.153483D+03
               276           277           278           279           280 
      1  -0.707968D+03 -0.403616D+01 -0.684916D+02  0.483649D+02 -0.581577D+01
      2  -0.203370D+02  0.117593D+02  0.248888D+02  0.374770D+02 -0.533350D+01
      3   0.207471D+03  0.128690D+02  0.103330D+03  0.809078D+01  0.700281D+01
               281           282           283           284           285 
      1   0.324267D+01  0.489103D+01  0.998428D+00 -0.125644D+02 -0.257816D+01
      2   0.800265D+02 -0.116910D+02 -0.211767D+01  0.758775D+01  0.285637D+00
      3  -0.434166D+02  0.193786D+03  0.478355D+01 -0.165061D+01  0.284481D+02
               286           287           288           289           290 
      1   0.254430D+01 -0.231106D+02  0.207155D+02 -0.780193D+01  0.141589D+02
      2  -0.162164D+00 -0.809300D+01  0.161721D+01  0.531300D+01 -0.842054D+02
      3   0.407307D+00  0.582137D+01 -0.332356D+02 -0.465817D+01  0.240365D+02
               291           292           293           294           295 
      1  -0.679400D+00 -0.595195D+00 -0.150190D+03 -0.212551D+03 -0.800281D+01
      2   0.333194D+02 -0.123468D+01 -0.166641D+02  0.389553D+02 -0.130454D+02
      3  -0.189266D+03 -0.154508D+02  0.782591D+02  0.131046D+03 -0.978477D+01
               296           297           298           299           300 
      1   0.619583D+02 -0.266181D+03 -0.659673D+01 -0.341597D+01 -0.492088D+01
      2  -0.260449D+02 -0.227818D+02  0.172067D+01  0.142390D+02  0.301897D+02
      3  -0.767455D+02  0.652125D+02  0.903647D+00  0.343151D+02  0.253878D+02
               301           302           303           304           305 
      1  -0.984380D+01  0.850928D+02 -0.132520D+03  0.162770D+02 -0.199761D+03
      2   0.759552D+01 -0.178558D+01 -0.172732D+02  0.112849D+02  0.145470D+02
      3   0.180259D+02 -0.599556D+02  0.521457D+02  0.892616D+01  0.142469D+03
               306           307           308           309           310 
      1   0.839052D+02  0.334040D+00 -0.337419D+01  0.203870D+01  0.218270D+01
      2   0.494788D+02  0.596026D+00 -0.118358D+02  0.187728D+01  0.652656D+00
      3   0.188742D+02 -0.100245D+01  0.283476D+01 -0.346711D+02  0.624197D+01
               311           312           313           314           315 
      1  -0.306289D+02  0.103746D+02  0.715619D+00 -0.124466D+02 -0.131275D+00
      2   0.251385D+00 -0.657211D+00 -0.821501D+00 -0.161212D+00  0.938106D+00
      3   0.255463D+01 -0.244042D+01  0.191647D+01  0.335780D+01  0.513631D+00
               316           317           318           319           320 
      1   0.269887D+02 -0.133415D+02  0.134257D+02 -0.203913D+02  0.186777D+03
      2  -0.151373D+01 -0.796470D+01 -0.370355D+01  0.107731D+02 -0.214568D+02
      3  -0.908799D+01 -0.102447D+02 -0.100395D+03  0.107970D+02 -0.157260D+03
               321           322           323           324           325 
      1  -0.217582D+03 -0.967151D+01  0.690758D+02 -0.853478D+02 -0.390742D+01
      2  -0.461794D+02 -0.135809D+02 -0.306306D+02 -0.186921D+02 -0.289070D+00
      3   0.407040D+02 -0.204416D+02 -0.771729D+02  0.192772D+02  0.142175D+01
               326           327           328           329           330 
      1  -0.536178D+00 -0.217022D+01 -0.618199D+00  0.420324D+01 -0.573115D+01
      2   0.577770D+01  0.390774D+01  0.309812D+01  0.173443D+01 -0.442419D+00
      3   0.135254D+02  0.187099D+02  0.312089D+01 -0.206898D+01  0.126354D+02
               331           332           333           334           335 
      1   0.259976D+01 -0.126390D+02  0.321256D+02  0.561724D+02 -0.547422D+00
      2  -0.499609D+01 -0.152821D+01 -0.127219D+00  0.599633D+01 -0.805894D+02
      3  -0.106959D+01 -0.206235D+01 -0.811854D+01 -0.747588D+01 -0.696675D+02
               336           337           338           339           340 
      1   0.246291D+01  0.191752D+02 -0.555431D+02  0.269084D+03 -0.114172D+02
      2  -0.147038D+02 -0.184238D+02  0.491096D+02  0.239806D+02  0.499791D+01
      3  -0.144958D+03 -0.162648D+02  0.102000D+03 -0.329740D+02 -0.227333D+01
               341           342           343           344           345 
      1   0.969453D+02 -0.613869D+02 -0.107556D+02  0.799503D+01 -0.580402D+01
      2  -0.383063D+02 -0.311993D+02 -0.165965D+01  0.210790D+02  0.857016D+00
      3  -0.164853D+03  0.523998D+02  0.214942D+01  0.222407D+01  0.607879D+02
               346           347           348           349           350 
      1   0.127702D+01  0.108241D+02  0.232763D+02  0.360977D+01  0.909867D+00
      2  -0.213687D+01  0.180460D+01  0.207509D+01 -0.395727D+01 -0.258884D+01
      3   0.210688D+01  0.451626D+01  0.283947D+01  0.240338D+01 -0.264728D+01
               351 
      1   0.341567D+02
      2   0.162377D+01
      3  -0.461062D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.786684D+02  0.183928D+02 -0.236822D-05  0.472830D+01 -0.437900D+02
      2  -0.583378D+02 -0.481167D+01  0.000000D+00 -0.486111D+01  0.685694D+02
      3  -0.203306D+02 -0.135812D+02  0.203728D-05  0.132817D+00 -0.247795D+02
      4   0.477068D+01 -0.686368D+00  0.000000D+00 -0.481293D+00 -0.101747D+01
      5  -0.105893D-05 -0.195225D-05 -0.660307D+01  0.000000D+00  0.000000D+00
      6   0.000000D+00  0.437132D-05 -0.211755D+02  0.000000D+00  0.664154D-05
                 6             7             8             9            10 
      1  -0.180362D-05  0.233434D-05  0.264039D-05  0.447169D+02 -0.371144D+01
      2   0.000000D+00  0.000000D+00 -0.290738D-05 -0.214199D+02 -0.415207D+00
      3   0.244492D-05 -0.303298D-05  0.000000D+00 -0.232970D+02  0.412664D+01
      4   0.000000D+00  0.000000D+00  0.000000D+00  0.134535D+02 -0.587231D+00
      5  -0.894358D+00  0.813541D+01  0.493898D+01 -0.247963D-05  0.148397D+01
      6   0.236646D+01  0.132846D+02 -0.150085D+03 -0.282157D-05 -0.950159D+01
                11            12            13            14            15 
      1  -0.740479D+01 -0.223836D+02 -0.546381D+01  0.121490D+02  0.446739D+02
      2   0.121202D+02 -0.481928D+01  0.254298D+01 -0.130706D+02  0.162197D+02
      3  -0.471539D+01  0.272028D+02  0.292084D+01  0.921572D+00 -0.608936D+02
      4  -0.618411D+01  0.114097D+02  0.131036D+02  0.187371D+01  0.108524D+02
      5  -0.164374D+02  0.575072D+00  0.752757D+01  0.230776D+01 -0.666159D+00
      6   0.557851D+02 -0.364323D+00  0.853893D+01 -0.448762D+02 -0.590875D+02
                16            17            18            19            20 
      1  -0.705544D-02  0.664757D+02 -0.543163D+02 -0.250756D+01  0.863801D+01
      2   0.750846D+01 -0.138602D+03 -0.291107D+02  0.175689D-01 -0.216447D+01
      3  -0.750141D+01  0.721267D+02  0.834270D+02  0.248999D+01 -0.647355D+01
      4   0.194801D+01  0.145793D+02  0.674380D+00  0.332526D+01 -0.813661D+01
      5  -0.561546D+01  0.238272D+02 -0.501780D+01 -0.671044D+00  0.250033D+02
      6   0.132600D+02 -0.316662D+03  0.133683D+03  0.209573D+01 -0.809280D+02
                21            22            23            24            25 
      1   0.464913D+02 -0.142018D+02  0.167981D+03  0.185257D+03 -0.763071D+01
      2   0.322539D+01  0.160963D+02 -0.145950D+03 -0.121972D+03  0.120532D+02
      3  -0.497167D+02 -0.189449D+01 -0.220311D+02 -0.632852D+02 -0.442253D+01
      4  -0.197126D+02  0.757102D+01  0.191518D+02  0.291058D+02  0.605787D+01
      5   0.160282D+02  0.167124D+02  0.340345D+02  0.238547D+02  0.154084D+02
      6  -0.348699D+02  0.563929D+02 -0.617151D+03 -0.530680D+03  0.151076D+02
                26            27            28            29            30 
      1  -0.230702D+01  0.471920D+02 -0.250757D+01  0.863801D+01 -0.464913D+02
      2  -0.269663D+02 -0.756745D+02  0.175672D-01 -0.216447D+01 -0.322539D+01
      3   0.292733D+02  0.284825D+02  0.249000D+01 -0.647355D+01  0.497167D+02
      4   0.189958D+00 -0.306311D+01  0.332526D+01 -0.813661D+01  0.197126D+02
      5  -0.282013D+01 -0.100933D+02  0.671045D+00 -0.250033D+02  0.160282D+02
      6  -0.260199D+02 -0.784366D+02 -0.209573D+01  0.809280D+02 -0.348699D+02
                31            32            33            34            35 
      1  -0.142018D+02  0.167981D+03 -0.185257D+03  0.763070D+01  0.230702D+01
      2   0.160963D+02 -0.145950D+03  0.121972D+03 -0.120532D+02  0.269663D+02
      3  -0.189449D+01 -0.220311D+02  0.632852D+02  0.442254D+01 -0.292733D+02
      4   0.757102D+01  0.191518D+02 -0.291058D+02 -0.605787D+01 -0.189959D+00
      5  -0.167124D+02 -0.340345D+02  0.238547D+02  0.154084D+02 -0.282013D+01
      6  -0.563929D+02  0.617151D+03 -0.530680D+03  0.151076D+02 -0.260199D+02
                36            37            38            39            40 
      1   0.471920D+02 -0.371144D+01 -0.740479D+01  0.223836D+02 -0.546381D+01
      2  -0.756746D+02 -0.415205D+00  0.121202D+02  0.481928D+01  0.254298D+01
      3   0.284825D+02  0.412664D+01 -0.471539D+01 -0.272028D+02  0.292084D+01
      4  -0.306311D+01 -0.587233D+00 -0.618411D+01 -0.114097D+02  0.131036D+02
      5   0.100933D+02 -0.148397D+01  0.164374D+02  0.575073D+00 -0.752757D+01
      6   0.784366D+02  0.950159D+01 -0.557851D+02 -0.364322D+00 -0.853893D+01
                41            42            43            44            45 
      1   0.121490D+02 -0.446739D+02  0.705549D-02 -0.664757D+02 -0.543163D+02
      2  -0.130706D+02 -0.162197D+02 -0.750846D+01  0.138602D+03 -0.291107D+02
      3   0.921572D+00  0.608936D+02  0.750140D+01 -0.721267D+02  0.834270D+02
      4   0.187371D+01 -0.108524D+02 -0.194801D+01 -0.145793D+02  0.674381D+00
      5  -0.230776D+01 -0.666158D+00 -0.561546D+01  0.238272D+02  0.501780D+01
      6   0.448762D+02 -0.590875D+02  0.132600D+02 -0.316662D+03 -0.133683D+03
                46            47            48            49            50 
      1   0.394293D+01  0.366017D+00 -0.313456D+01  0.353900D+01 -0.337911D+02
      2  -0.248271D+02 -0.169087D+02 -0.274761D+01 -0.150718D+02  0.163865D+03
      3   0.208841D+02  0.165427D+02  0.588217D+01  0.115328D+02 -0.130074D+03
      4  -0.190537D+01  0.169320D+02  0.299647D+02 -0.146968D+02 -0.105940D+02
      5  -0.706241D+01  0.335148D+02  0.639618D+02 -0.272982D+02 -0.873250D+01
      6   0.372624D+02 -0.288703D+02  0.197184D+02  0.820879D+00  0.139198D+03
                51            52            53            54            55 
      1   0.340334D+02  0.778808D-01 -0.464644D+02  0.677256D+01  0.167829D+01
      2   0.107845D+03 -0.630311D+01  0.101072D+03 -0.998222D+01 -0.162901D+01
      3  -0.141878D+03  0.622522D+01 -0.546072D+02  0.320965D+01 -0.492836D-01
      4   0.598405D+01  0.150282D+01 -0.993961D+01  0.509501D+01  0.554607D+00
      5   0.135729D+02  0.139783D+02 -0.245338D+02  0.768830D+01  0.102121D+01
      6  -0.194530D+03 -0.114956D+02  0.287684D+03 -0.850665D+02 -0.750671D+01
                56            57            58            59            60 
      1   0.638438D+00 -0.202019D+01 -0.122025D+00 -0.141558D+01  0.424990D+01
      2  -0.172818D+00  0.178066D+01 -0.175641D+01 -0.354208D+01  0.198366D+02
      3  -0.465620D+00  0.239537D+00  0.187843D+01  0.495767D+01 -0.240865D+02
      4  -0.190398D+01 -0.238612D+01  0.112600D+01  0.119774D+00 -0.902808D+00
      5  -0.718912D+01 -0.619824D+01 -0.250523D+01 -0.126574D+01  0.198555D+01
      6   0.108880D+01  0.738524D+00 -0.961402D+00  0.598596D+01 -0.161996D+01
                61            62            63            64            65 
      1   0.446661D+00 -0.220508D+01 -0.186238D+02 -0.468633D+01 -0.637833D+01
      2   0.300294D+01  0.431843D+01 -0.433684D+02 -0.603172D+01 -0.260593D+00
      3  -0.344960D+01 -0.211335D+01  0.619922D+02  0.107181D+02  0.663892D+01
      4   0.786561D+00 -0.592620D+00  0.393286D+00 -0.908113D+01  0.408024D+02
      5   0.726017D+01 -0.692047D+00 -0.498374D+01 -0.101438D+02  0.356467D+02
      6  -0.163062D+01  0.123811D+02  0.118910D+02  0.555328D+02  0.338706D+01
                66            67            68            69            70 
      1  -0.448691D+01  0.704075D+00  0.466702D+01 -0.399486D+02 -0.650818D+01
      2   0.458037D+01  0.976509D+01 -0.145177D+03 -0.471374D+02 -0.543703D+01
      3  -0.934589D-01 -0.104692D+02  0.140510D+03  0.870860D+02  0.119452D+02
      4   0.425445D+02  0.502409D+01  0.854776D+01 -0.566668D+01  0.387213D+02
      5   0.566608D+02  0.999338D+01  0.894023D+01 -0.123028D+02  0.321080D+02
      6   0.987815D+00 -0.362492D+01 -0.722898D+02  0.248072D+03  0.535221D+01
                71            72            73            74            75 
      1  -0.266795D+02  0.189730D+02  0.866966D+00  0.555071D+01  0.550317D+01
      2   0.154731D+03  0.217347D+02  0.713697D+00 -0.447687D-01 -0.414799D+00
      3  -0.128052D+03 -0.407076D+02 -0.158066D+01 -0.550594D+01 -0.508838D+01
      4  -0.560187D+01  0.750452D+01  0.220612D-01 -0.160457D+01 -0.456630D+01
      5  -0.384691D+00  0.920802D+01 -0.854457D-01 -0.207809D+01 -0.501251D+01
      6   0.982710D+02 -0.766753D+02 -0.409663D+01 -0.915056D+01 -0.119813D+02
                76            77            78            79            80 
      1   0.259318D+01 -0.348070D+02 -0.323878D+02  0.393675D+01 -0.445930D+02
      2  -0.133624D+01  0.213163D+02  0.159714D+02  0.108316D+01  0.458093D+01
      3  -0.125694D+01  0.134907D+02  0.164164D+02 -0.501991D+01  0.400120D+02
      4   0.610148D+01 -0.534720D+01 -0.473882D+01  0.692118D+01 -0.599993D+01
      5   0.432869D+01 -0.505452D+01 -0.537044D+01  0.980938D+01 -0.809355D+01
      6  -0.610266D+01  0.629515D+02  0.633573D+02 -0.101379D+02  0.894010D+02
                81            82            83            84            85 
      1  -0.604423D+02 -0.218212D+01 -0.777850D+01  0.849790D+00  0.269764D+01
      2  -0.119856D+02  0.376328D+02  0.991795D+01 -0.617325D+00 -0.172135D+01
      3   0.724279D+02 -0.354507D+02 -0.213945D+01 -0.232465D+00 -0.976297D+00
      4  -0.707590D+01 -0.754389D+01  0.937813D+02  0.221005D+02  0.332720D+02
      5  -0.113002D+02 -0.107649D+01  0.366003D+02  0.607034D+01  0.104873D+02
      6   0.116013D+03  0.374966D+02 -0.123137D+01 -0.134727D+02 -0.126695D+02
                86            87            88            89            90 
      1  -0.503677D+02 -0.628372D+02  0.101567D+02 -0.329721D+02 -0.460741D+02
      2   0.653897D+02  0.453913D+02  0.158105D+01 -0.765719D+02  0.431660D+02
      3  -0.150220D+02  0.174459D+02 -0.117378D+02  0.109544D+03  0.290811D+01
      4  -0.316058D+01 -0.800014D+01 -0.265180D+02  0.396022D+01 -0.112305D+02
      5  -0.520588D+01 -0.957765D+01 -0.303481D+02 -0.232553D+01 -0.148604D+02
      6   0.168056D+03  0.186365D+03 -0.150450D+02  0.771236D+02  0.220664D+03
                91            92            93            94            95 
      1   0.712341D+00  0.454330D+01  0.349055D+01  0.177614D+01 -0.620186D+02
      2  -0.266112D+01 -0.635760D+01 -0.187824D+01 -0.675512D+01  0.162527D+03
      3   0.194877D+01  0.181430D+01 -0.161231D+01  0.497898D+01 -0.100509D+03
      4   0.502295D+00 -0.100491D+02 -0.395562D+01  0.113512D+02 -0.100484D+02
      5   0.202305D+00 -0.305614D+01  0.170694D+00  0.209694D+01 -0.737504D+00
      6  -0.398319D+01 -0.677090D+01 -0.413936D+01 -0.131900D+01  0.389427D+02
                96            97            98            99           100 
      1  -0.517817D+00 -0.750252D-02  0.844281D+01 -0.488316D+01  0.145847D+02
      2   0.691395D+01  0.805949D+00 -0.376651D+02  0.723297D+01  0.419687D+01
      3  -0.639614D+01 -0.798446D+00  0.292223D+02 -0.234980D+01 -0.187815D+02
      4   0.140141D+00 -0.228535D+01  0.164217D+00 -0.107693D+01  0.207121D+01
      5   0.418892D-01  0.118719D+01 -0.121521D+01 -0.550240D+00 -0.270465D+00
      6   0.134591D+01 -0.121163D+01  0.113865D+02  0.781628D+01 -0.149877D+02
               101           102           103           104           105 
      1  -0.100280D+02  0.159775D+00 -0.270140D+01  0.609366D+02  0.483695D+01
      2   0.105753D+02  0.109501D+02  0.653233D+01 -0.729062D+02 -0.865901D+02
      3  -0.547335D+00 -0.111099D+02 -0.383093D+01  0.119696D+02  0.817532D+02
      4   0.122769D+02 -0.165537D+02 -0.150088D+02  0.108235D+02  0.439928D+01
      5   0.252889D+01  0.296192D+01  0.139657D+01  0.630554D+01  0.891482D+01
      6   0.181809D+02  0.228507D+02  0.118893D+02 -0.174588D+03 -0.105467D+03
               106           107           108           109           110 
      1  -0.658105D+01  0.621336D+02  0.608751D+02  0.121180D+02 -0.797318D-01
      2   0.848016D+01 -0.774880D+02 -0.546602D+02  0.544648D+01  0.294112D+00
      3  -0.189911D+01  0.153544D+02 -0.621490D+01 -0.175645D+02 -0.214380D+00
      4   0.111175D+02  0.947210D+01  0.636550D+01  0.287102D+01  0.215018D+02
      5   0.199969D+02  0.165496D+02  0.970848D+01  0.169850D+01 -0.132077D+02
      6   0.189134D+02 -0.260038D+03 -0.190048D+03 -0.144504D+02  0.935645D+01
               111           112           113           114           115 
      1  -0.121042D+02  0.106014D+02 -0.137220D+03 -0.168952D+03  0.254658D+01
      2   0.145761D+01 -0.121341D+02  0.123562D+03  0.117475D+03 -0.349811D+01
      3   0.106465D+02  0.153267D+01  0.136579D+02  0.514774D+02  0.951533D+00
      4  -0.170668D+02 -0.689126D+01 -0.188733D+02 -0.172996D+02 -0.291243D+02
      5  -0.314694D+01 -0.108829D+02 -0.361667D+02 -0.247166D+02 -0.179159D+02
      6   0.203989D+02 -0.459061D+02  0.587050D+03  0.460303D+03 -0.885804D+01
               116           117           118           119           120 
      1  -0.477524D+02 -0.191800D+02  0.126358D+00 -0.370913D+00 -0.726861D+01
      2   0.390607D+02  0.337498D+02  0.227028D+01  0.226784D+01 -0.106582D+01
      3   0.869175D+01 -0.145698D+02 -0.239664D+01 -0.189693D+01  0.833443D+01
      4   0.709281D+00 -0.605402D+00  0.114453D+01  0.679561D+01  0.170048D+01
      5  -0.136171D+02 -0.656350D+01 -0.273804D+00 -0.385005D+01  0.238361D+01
      6   0.170856D+03  0.931854D+02 -0.291037D+01  0.613304D+01 -0.600034D+00
               121           122           123           124           125 
      1  -0.321660D+00 -0.150975D+02  0.136152D+02  0.727242D+00  0.348458D+01
      2   0.140344D+01  0.470254D+02 -0.286526D+02 -0.106346D+01 -0.152085D+02
      3  -0.108178D+01 -0.319279D+02  0.150375D+02  0.336217D+00  0.117239D+02
      4   0.755350D+01  0.367421D+01 -0.253414D+00 -0.331555D+01 -0.326429D+01
      5  -0.364192D+01  0.127096D+01 -0.224435D-01  0.227387D+01 -0.101659D+01
      6   0.896538D+00 -0.553856D+02  0.256476D+02 -0.154544D+01  0.492834D+02
               126           127           128           129           130 
      1  -0.186827D+02 -0.190023D+02  0.927187D+01  0.412525D+02  0.709148D+01
      2   0.157559D+02  0.180555D+02 -0.255309D+02 -0.520118D+02 -0.554117D+01
      3   0.292677D+01  0.946788D+00  0.162590D+02  0.107593D+02 -0.155032D+01
      4   0.117625D+01 -0.121100D+02  0.105756D+02  0.870040D+01  0.293361D+01
      5  -0.109967D+01  0.370093D+02 -0.210212D+02 -0.186428D+02 -0.140258D+02
      6  -0.248060D+01  0.118875D+02  0.860868D+01 -0.387332D+02 -0.988847D+01
               131           132           133           134           135 
      1  -0.255427D+01 -0.275805D+02  0.103625D+02 -0.264383D+02 -0.274323D+02
      2   0.163779D+02  0.224749D+02 -0.118897D+02  0.303290D+02  0.618050D+02
      3  -0.138237D+02  0.510561D+01  0.152716D+01 -0.389064D+01 -0.343727D+02
      4  -0.184190D+01 -0.405334D+01 -0.133908D+01 -0.565440D+01 -0.718568D+01
      5   0.450826D+01  0.683476D+01 -0.136380D+02  0.704150D+01  0.584517D+01
      6  -0.120273D+02  0.299295D+02 -0.215949D+02  0.523375D+02  0.118235D+03
               136           137           138           139           140 
      1   0.409309D+02 -0.140809D+02 -0.279271D+02 -0.354989D+01  0.324246D+01
      2  -0.280059D+02  0.196541D+02  0.431359D+02  0.315955D+01 -0.368837D+01
      3  -0.129250D+02 -0.557313D+01 -0.152088D+02  0.390338D+00  0.445904D+00
      4   0.975054D+01 -0.740173D+00 -0.890697D+01  0.601655D+01 -0.324610D+00
      5  -0.326183D+02  0.946429D+01  0.280701D+02  0.410799D+01 -0.307275D+01
      6  -0.157470D+02 -0.192752D+01  0.476913D+02 -0.201319D+01 -0.548237D+01
               141           142           143           144           145 
      1   0.487000D+01  0.990525D+00  0.322072D+01  0.933674D+01 -0.834355D+01
      2  -0.276045D+01  0.488269D+01 -0.520559D+01 -0.147650D+02 -0.618521D+01
      3  -0.210955D+01 -0.587322D+01  0.198487D+01  0.542828D+01  0.145288D+02
      4  -0.280942D+01  0.611998D+00  0.918727D+00  0.257214D+01  0.194607D+02
      5  -0.274637D+01  0.889568D+01  0.100895D+00 -0.674517D+01 -0.448303D+02
      6   0.137316D+02  0.469190D+01 -0.256151D+02 -0.289309D+02  0.167576D+02
               146           147           148           149           150 
      1   0.351420D+01 -0.130812D+02  0.472441D+01  0.465214D+01  0.573322D+01
      2  -0.440334D+01  0.773241D+00 -0.975074D+01 -0.244861D+02  0.331021D+02
      3   0.889135D+00  0.123080D+02  0.502632D+01  0.198339D+02 -0.388354D+02
      4  -0.894858D+01  0.483100D+01 -0.552741D+01 -0.108134D+02  0.782409D+00
      5   0.142537D+02 -0.155120D+01  0.119951D+02  0.112102D+02 -0.179032D+01
      6   0.101217D+01  0.477806D+01  0.821577D+01  0.549797D+02  0.423986D+01
               151           152           153           154           155 
      1  -0.166262D+01  0.913053D+01 -0.492410D+01  0.162810D+01 -0.259349D+01
      2  -0.237134D+01  0.101382D+02 -0.918202D+01  0.480149D+01  0.929233D+01
      3   0.403395D+01 -0.192687D+02  0.141061D+02 -0.642959D+01 -0.669884D+01
      4  -0.356085D+00  0.214617D+01 -0.343459D+01  0.539699D+01  0.113391D+02
      5   0.348860D+01 -0.425428D+01  0.950209D+01 -0.358070D+01 -0.111858D+02
      6  -0.214757D+01  0.932775D+01 -0.419050D+02 -0.123419D+02 -0.189415D+02
               156           157           158           159           160 
      1   0.607985D+01 -0.310959D+01 -0.151411D+02  0.105453D+02  0.217339D+01
      2   0.378353D+01  0.802530D+01  0.349593D+02 -0.439430D+01  0.200745D+01
      3  -0.986338D+01 -0.491571D+01 -0.198182D+02 -0.615100D+01 -0.418084D+01
      4  -0.461206D+01  0.932008D+01  0.114020D+02 -0.338196D+01 -0.774214D+00
      5   0.598716D+01 -0.932915D+01 -0.107477D+02  0.396093D+01  0.200144D+01
      6   0.897480D+01 -0.110691D+02 -0.556487D+02  0.230546D+02  0.291930D+01
               161           162           163           164           165 
      1   0.374794D+01 -0.506316D+01  0.212024D+02 -0.289071D+01 -0.392272D+01
      2   0.103521D+01  0.288759D+01 -0.568807D+01 -0.252798D+01 -0.124085D+02
      3  -0.478315D+01  0.217557D+01 -0.155143D+02  0.541869D+01  0.163312D+02
      4  -0.123253D+01  0.345803D+01 -0.244868D+02  0.108040D+02 -0.675937D+01
      5   0.206715D+01 -0.564908D+01  0.443059D+02 -0.128905D+02  0.156267D+02
      6   0.129319D+02 -0.595936D+01 -0.176301D+02  0.132012D+02 -0.146074D+02
               166           167           168           169           170 
      1  -0.134646D+01  0.108537D+01 -0.327334D+00 -0.358265D+01 -0.111587D+01
      2  -0.157494D+01  0.467708D+01 -0.590877D+01 -0.321453D+01  0.117311D+01
      3   0.292140D+01 -0.576245D+01  0.623611D+01  0.679718D+01 -0.572478D-01
      4   0.710011D+01 -0.410983D+01  0.259654D+01  0.209931D+00  0.143885D-01
      5  -0.533727D+01  0.583568D+01 -0.346617D+01  0.554642D+01 -0.125072D+01
      6   0.651589D+01 -0.683166D+01  0.274066D+01 -0.277224D+01 -0.107689D+01
               171           172           173           174           175 
      1   0.112976D+01 -0.807421D+01 -0.672358D+01  0.239084D+02 -0.333674D+01
      2  -0.853511D+00  0.177683D+02 -0.272154D+01  0.164914D+02 -0.955072D+00
      3  -0.276246D+00 -0.969413D+01  0.944513D+01 -0.403998D+02  0.429181D+01
      4  -0.303934D+01 -0.906932D+01  0.816321D+00  0.445378D+01  0.290081D-01
      5   0.668652D+01  0.689969D+02  0.623508D+01 -0.197140D+02 -0.298657D+01
      6   0.494476D+01  0.649602D+01 -0.147419D+02  0.162675D+02 -0.140484D+02
               176           177           178           179           180 
      1   0.646381D+01 -0.323033D+02  0.990150D+01 -0.239682D+02  0.263361D+02
      2   0.815611D+01 -0.396595D+02  0.953793D+01 -0.278481D+02  0.151784D+02
      3  -0.146199D+02  0.719629D+02 -0.194394D+02  0.518163D+02 -0.415145D+02
      4   0.311197D+01 -0.363889D+01  0.726233D+00 -0.152873D+01  0.474053D+01
      5  -0.130992D+02  0.690940D+01 -0.691498D+01  0.439615D+01 -0.242020D+02
      6  -0.131432D+02 -0.237330D+02  0.728287D+01 -0.118601D+02  0.621350D+02
               181           182           183           184           185 
      1   0.193025D+02  0.189098D+01  0.281715D+01 -0.121822D+00  0.499318D+00
      2  -0.276207D+02 -0.451741D-01  0.233898D+02  0.167423D+01 -0.249014D+01
      3   0.831821D+01 -0.184581D+01 -0.262069D+02 -0.155241D+01  0.199082D+01
      4   0.123092D+02  0.542282D+01 -0.605045D+01  0.614869D+01  0.170805D+01
      5  -0.758404D+02 -0.943279D+01  0.378431D+02  0.259888D+01 -0.659270D+01
      6  -0.993770D+01 -0.129761D+02  0.582276D+01 -0.718305D+01  0.171814D+00
               186           187           188           189           190 
      1   0.382223D+01  0.330206D+01  0.382732D+01 -0.372322D+01 -0.458917D+01
      2   0.172795D+01  0.746318D+01  0.376888D+01 -0.931482D+01 -0.103356D+02
      3  -0.555018D+01 -0.107652D+02 -0.759620D+01  0.130380D+02  0.149248D+02
      4  -0.189263D+01 -0.146799D+00 -0.298962D+00  0.968445D+00 -0.183868D+01
      5  -0.283327D+00  0.110395D+02  0.550248D+00 -0.138832D+02  0.415636D+01
      6   0.897937D+01  0.141368D+01  0.532845D+01 -0.837070D+01 -0.989791D+01
               191           192           193           194           195 
      1   0.561414D+01 -0.170259D+02  0.273615D+01 -0.182597D+02  0.303136D+02
      2   0.397439D+01 -0.212607D+02  0.723370D+00 -0.904845D+01  0.244167D+02
      3  -0.958853D+01  0.382865D+02 -0.345951D+01  0.273082D+02 -0.547303D+02
      4   0.319932D+01 -0.569150D+01  0.321224D+01 -0.161952D+01  0.149920D+01
      5  -0.874209D+01  0.240061D+02 -0.683735D+01  0.648874D+01 -0.468551D+01
      6   0.127571D+02 -0.188729D+02  0.715942D+01 -0.308361D+02  0.489462D+02
               196           197           198           199           200 
      1  -0.669752D+01  0.217112D+02 -0.648141D+02 -0.807421D+01 -0.672358D+01
      2  -0.635961D+01  0.180155D+02 -0.670888D+02  0.177683D+02 -0.272154D+01
      3   0.130571D+02 -0.397267D+02  0.131903D+03 -0.969413D+01  0.944513D+01
      4  -0.290049D+01  0.113274D+01 -0.296342D+01 -0.906932D+01  0.816321D+00
      5   0.148691D+02 -0.362726D+01  0.152395D+02 -0.689969D+02 -0.623508D+01
      6  -0.597299D+01  0.363399D+02 -0.660625D+02 -0.649602D+01  0.147419D+02
               201           202           203           204           205 
      1  -0.239084D+02 -0.333674D+01  0.646381D+01  0.323033D+02 -0.990150D+01
      2  -0.164914D+02 -0.955072D+00  0.815611D+01  0.396595D+02 -0.953793D+01
      3   0.403998D+02  0.429181D+01 -0.146199D+02 -0.719629D+02  0.194394D+02
      4  -0.445378D+01  0.290081D-01  0.311197D+01  0.363889D+01 -0.726233D+00
      5  -0.197140D+02  0.298657D+01  0.130992D+02  0.690940D+01 -0.691498D+01
      6   0.162675D+02  0.140484D+02  0.131432D+02 -0.237330D+02  0.728286D+01
               206           207           208           209           210 
      1   0.239682D+02  0.263361D+02 -0.458917D+01  0.561414D+01  0.170259D+02
      2   0.278481D+02  0.151784D+02 -0.103356D+02  0.397439D+01  0.212607D+02
      3  -0.518163D+02 -0.415145D+02  0.149248D+02 -0.958853D+01 -0.382865D+02
      4   0.152873D+01  0.474053D+01 -0.183868D+01  0.319932D+01  0.569150D+01
      5   0.439615D+01  0.242020D+02 -0.415636D+01  0.874209D+01  0.240061D+02
      6  -0.118601D+02 -0.621350D+02  0.989791D+01 -0.127571D+02 -0.188729D+02
               211           212           213           214           215 
      1   0.273615D+01 -0.182597D+02 -0.303136D+02  0.669752D+01 -0.217112D+02
      2   0.723370D+00 -0.904845D+01 -0.244167D+02  0.635961D+01 -0.180155D+02
      3  -0.345951D+01  0.273082D+02  0.547303D+02 -0.130571D+02  0.397267D+02
      4   0.321224D+01 -0.161952D+01 -0.149920D+01  0.290049D+01 -0.113274D+01
      5   0.683735D+01 -0.648874D+01 -0.468551D+01  0.148691D+02 -0.362726D+01
      6  -0.715942D+01  0.308361D+02  0.489462D+02 -0.597299D+01  0.363399D+02
               216           217           218           219           220 
      1  -0.648141D+02  0.193025D+02  0.189098D+01 -0.281715D+01 -0.121823D+00
      2  -0.670888D+02 -0.276207D+02 -0.451744D-01 -0.233898D+02  0.167423D+01
      3   0.131903D+03  0.831820D+01 -0.184581D+01  0.262069D+02 -0.155241D+01
      4  -0.296342D+01  0.123092D+02  0.542282D+01  0.605045D+01  0.614869D+01
      5  -0.152395D+02  0.758404D+02  0.943279D+01  0.378431D+02 -0.259888D+01
      6   0.660625D+02  0.993770D+01  0.129761D+02  0.582276D+01  0.718305D+01
               221           222           223           224           225 
      1   0.499318D+00 -0.382223D+01 -0.330206D+01 -0.382732D+01 -0.372322D+01
      2  -0.249014D+01 -0.172795D+01 -0.746318D+01 -0.376888D+01 -0.931482D+01
      3   0.199082D+01  0.555018D+01  0.107652D+02  0.759620D+01  0.130380D+02
      4   0.170805D+01  0.189263D+01  0.146799D+00  0.298963D+00  0.968445D+00
      5   0.659270D+01 -0.283327D+00  0.110395D+02  0.550248D+00  0.138832D+02
      6  -0.171814D+00  0.897937D+01  0.141368D+01  0.532845D+01  0.837070D+01
               226           227           228           229           230 
      1  -0.834355D+01  0.351420D+01  0.130812D+02  0.472441D+01  0.465213D+01
      2  -0.618521D+01 -0.440334D+01 -0.773241D+00 -0.975073D+01 -0.244861D+02
      3   0.145288D+02  0.889134D+00 -0.123080D+02  0.502632D+01  0.198339D+02
      4   0.194607D+02 -0.894858D+01 -0.483100D+01 -0.552742D+01 -0.108134D+02
      5   0.448303D+02 -0.142537D+02 -0.155120D+01 -0.119951D+02 -0.112102D+02
      6  -0.167576D+02 -0.101217D+01  0.477806D+01 -0.821577D+01 -0.549797D+02
               231           232           233           234           235 
      1  -0.573322D+01  0.166261D+01 -0.913053D+01 -0.492410D+01  0.212024D+02
      2  -0.331021D+02  0.237134D+01 -0.101382D+02 -0.918202D+01 -0.568807D+01
      3   0.388354D+02 -0.403395D+01  0.192687D+02  0.141061D+02 -0.155143D+02
      4  -0.782409D+00  0.356084D+00 -0.214617D+01 -0.343459D+01 -0.244868D+02
      5  -0.179032D+01  0.348860D+01 -0.425428D+01 -0.950209D+01 -0.443059D+02
      6   0.423986D+01 -0.214757D+01  0.932775D+01  0.419050D+02  0.176301D+02
               236           237           238           239           240 
      1  -0.289071D+01  0.392272D+01 -0.134646D+01  0.108537D+01  0.327334D+00
      2  -0.252798D+01  0.124085D+02 -0.157494D+01  0.467708D+01  0.590877D+01
      3   0.541869D+01 -0.163312D+02  0.292140D+01 -0.576245D+01 -0.623611D+01
      4   0.108040D+02  0.675937D+01  0.710011D+01 -0.410983D+01 -0.259654D+01
      5   0.128905D+02  0.156267D+02  0.533727D+01 -0.583568D+01 -0.346617D+01
      6  -0.132012D+02 -0.146074D+02 -0.651589D+01  0.683166D+01  0.274066D+01
               241           242           243           244           245 
      1   0.358265D+01  0.111587D+01  0.112976D+01  0.162810D+01 -0.259349D+01
      2   0.321453D+01 -0.117311D+01 -0.853510D+00  0.480149D+01  0.929233D+01
      3  -0.679718D+01  0.572478D-01 -0.276246D+00 -0.642959D+01 -0.669884D+01
      4  -0.209931D+00 -0.143885D-01 -0.303934D+01  0.539699D+01  0.113391D+02
      5   0.554642D+01 -0.125072D+01 -0.668652D+01  0.358070D+01  0.111858D+02
      6  -0.277224D+01 -0.107689D+01 -0.494476D+01  0.123419D+02  0.189415D+02
               246           247           248           249           250 
      1  -0.607985D+01 -0.310959D+01 -0.151411D+02 -0.105453D+02 -0.217339D+01
      2  -0.378353D+01  0.802530D+01  0.349593D+02  0.439430D+01 -0.200745D+01
      3   0.986338D+01 -0.491571D+01 -0.198182D+02  0.615100D+01  0.418084D+01
      4   0.461206D+01  0.932008D+01  0.114020D+02  0.338196D+01  0.774214D+00
      5   0.598716D+01  0.932915D+01  0.107477D+02  0.396093D+01  0.200144D+01
      6   0.897480D+01  0.110691D+02  0.556487D+02  0.230546D+02  0.291930D+01
               251           252           253           254           255 
      1  -0.374794D+01 -0.506316D+01 -0.190023D+02  0.927187D+01 -0.412525D+02
      2  -0.103521D+01  0.288758D+01  0.180555D+02 -0.255309D+02  0.520118D+02
      3   0.478315D+01  0.217557D+01  0.946787D+00  0.162590D+02 -0.107593D+02
      4   0.123253D+01  0.345803D+01 -0.121100D+02  0.105756D+02 -0.870040D+01
      5   0.206715D+01  0.564908D+01 -0.370093D+02  0.210212D+02 -0.186428D+02
      6   0.129319D+02  0.595936D+01 -0.118875D+02 -0.860868D+01 -0.387332D+02
               256           257           258           259           260 
      1   0.709149D+01 -0.255426D+01  0.275805D+02 -0.103625D+02  0.264383D+02
      2  -0.554117D+01  0.163779D+02 -0.224749D+02  0.118896D+02 -0.303290D+02
      3  -0.155032D+01 -0.138237D+02 -0.510562D+01 -0.152716D+01  0.389064D+01
      4   0.293361D+01 -0.184190D+01  0.405334D+01  0.133908D+01  0.565440D+01
      5   0.140258D+02 -0.450826D+01  0.683476D+01 -0.136380D+02  0.704150D+01
      6   0.988847D+01  0.120273D+02  0.299295D+02 -0.215949D+02  0.523375D+02
               261           262           263           264           265 
      1  -0.274323D+02  0.409309D+02 -0.140809D+02  0.279271D+02 -0.354989D+01
      2   0.618050D+02 -0.280059D+02  0.196541D+02 -0.431359D+02  0.315955D+01
      3  -0.343727D+02 -0.129250D+02 -0.557313D+01  0.152088D+02  0.390338D+00
      4  -0.718567D+01  0.975054D+01 -0.740174D+00  0.890697D+01  0.601655D+01
      5  -0.584517D+01  0.326183D+02 -0.946429D+01  0.280701D+02 -0.410799D+01
      6  -0.118235D+03  0.157470D+02  0.192752D+01  0.476913D+02  0.201319D+01
               266           267           268           269           270 
      1   0.324246D+01 -0.487000D+01 -0.990525D+00 -0.322072D+01  0.933674D+01
      2  -0.368837D+01  0.276045D+01 -0.488269D+01  0.520560D+01 -0.147650D+02
      3   0.445904D+00  0.210955D+01  0.587322D+01 -0.198487D+01  0.542828D+01
      4  -0.324610D+00  0.280942D+01 -0.611998D+00 -0.918727D+00  0.257214D+01
      5   0.307275D+01 -0.274637D+01  0.889568D+01  0.100896D+00  0.674517D+01
      6   0.548237D+01  0.137316D+02  0.469190D+01 -0.256151D+02  0.289309D+02
               271           272           273           274           275 
      1   0.121180D+02 -0.797358D-01  0.121042D+02  0.106014D+02 -0.137220D+03
      2   0.544648D+01  0.294119D+00 -0.145761D+01 -0.121341D+02  0.123562D+03
      3  -0.175645D+02 -0.214383D+00 -0.106465D+02  0.153267D+01  0.136579D+02
      4   0.287102D+01  0.215018D+02  0.170668D+02 -0.689126D+01 -0.188733D+02
      5  -0.169851D+01  0.132077D+02 -0.314694D+01  0.108829D+02  0.361667D+02
      6   0.144504D+02 -0.935646D+01  0.203989D+02  0.459061D+02 -0.587050D+03
               276           277           278           279           280 
      1   0.168952D+03 -0.254658D+01  0.477524D+02 -0.191800D+02  0.126359D+00
      2  -0.117475D+03  0.349811D+01 -0.390607D+02  0.337498D+02  0.227028D+01
      3  -0.514774D+02 -0.951531D+00 -0.869175D+01 -0.145698D+02 -0.239663D+01
      4   0.172996D+02  0.291243D+02 -0.709282D+00 -0.605402D+00  0.114453D+01
      5  -0.247166D+02 -0.179159D+02 -0.136171D+02  0.656350D+01  0.273804D+00
      6   0.460303D+03 -0.885804D+01  0.170856D+03 -0.931854D+02  0.291037D+01
               281           282           283           284           285 
      1  -0.370913D+00  0.726861D+01 -0.321659D+00 -0.150975D+02 -0.136152D+02
      2   0.226784D+01  0.106582D+01  0.140343D+01  0.470254D+02  0.286526D+02
      3  -0.189693D+01 -0.833443D+01 -0.108178D+01 -0.319279D+02 -0.150375D+02
      4   0.679560D+01 -0.170048D+01  0.755350D+01  0.367421D+01  0.253414D+00
      5   0.385005D+01  0.238361D+01  0.364192D+01 -0.127096D+01 -0.224435D-01
      6  -0.613304D+01 -0.600034D+00 -0.896538D+00  0.553856D+02  0.256476D+02
               286           287           288           289           290 
      1  -0.727242D+00 -0.348458D+01 -0.186827D+02  0.145847D+02 -0.100280D+02
      2   0.106346D+01  0.152085D+02  0.157559D+02  0.419687D+01  0.105753D+02
      3  -0.336217D+00 -0.117239D+02  0.292677D+01 -0.187815D+02 -0.547330D+00
      4   0.331555D+01  0.326429D+01  0.117625D+01  0.207121D+01  0.122769D+02
      5   0.227387D+01 -0.101659D+01  0.109967D+01  0.270468D+00 -0.252889D+01
      6  -0.154544D+01  0.492834D+02  0.248060D+01  0.149878D+02 -0.181809D+02
               291           292           293           294           295 
      1  -0.159773D+00 -0.270140D+01  0.609367D+02 -0.483695D+01  0.658105D+01
      2  -0.109501D+02  0.653233D+01 -0.729062D+02  0.865901D+02 -0.848016D+01
      3   0.111099D+02 -0.383093D+01  0.119696D+02 -0.817532D+02  0.189910D+01
      4   0.165537D+02 -0.150088D+02  0.108235D+02 -0.439928D+01 -0.111175D+02
      5   0.296192D+01 -0.139657D+01 -0.630554D+01  0.891482D+01  0.199969D+02
      6   0.228507D+02 -0.118893D+02  0.174588D+03 -0.105467D+03  0.189134D+02
               296           297           298           299           300 
      1  -0.621336D+02  0.608751D+02 -0.218212D+01 -0.777850D+01 -0.849791D+00
      2   0.774880D+02 -0.546602D+02  0.376328D+02  0.991795D+01  0.617323D+00
      3  -0.153544D+02 -0.621490D+01 -0.354507D+02 -0.213945D+01  0.232468D+00
      4  -0.947210D+01  0.636550D+01 -0.754388D+01  0.937813D+02 -0.221005D+02
      5   0.165496D+02 -0.970849D+01  0.107649D+01 -0.366003D+02  0.607034D+01
      6  -0.260038D+03  0.190048D+03 -0.374966D+02  0.123137D+01 -0.134727D+02
               301           302           303           304           305 
      1   0.269764D+01 -0.503677D+02  0.628372D+02 -0.101567D+02  0.329721D+02
      2  -0.172135D+01  0.653897D+02 -0.453913D+02 -0.158105D+01  0.765719D+02
      3  -0.976297D+00 -0.150220D+02 -0.174459D+02  0.117378D+02 -0.109544D+03
      4   0.332720D+02 -0.316058D+01  0.800014D+01  0.265180D+02 -0.396022D+01
      5  -0.104873D+02  0.520588D+01 -0.957765D+01 -0.303481D+02 -0.232553D+01
      6   0.126695D+02 -0.168056D+03  0.186365D+03 -0.150450D+02  0.771236D+02
               306           307           308           309           310 
      1  -0.460741D+02  0.712341D+00  0.454330D+01 -0.349055D+01  0.177614D+01
      2   0.431660D+02 -0.266112D+01 -0.635760D+01  0.187824D+01 -0.675512D+01
      3   0.290811D+01  0.194877D+01  0.181430D+01  0.161231D+01  0.497898D+01
      4  -0.112305D+02  0.502294D+00 -0.100491D+02  0.395562D+01  0.113512D+02
      5   0.148604D+02 -0.202304D+00  0.305614D+01  0.170694D+00 -0.209694D+01
      6  -0.220664D+03  0.398319D+01  0.677090D+01 -0.413936D+01  0.131900D+01
               311           312           313           314           315 
      1  -0.620186D+02  0.517817D+00  0.750249D-02 -0.844281D+01 -0.488316D+01
      2   0.162527D+03 -0.691395D+01 -0.805949D+00  0.376651D+02  0.723297D+01
      3  -0.100509D+03  0.639614D+01  0.798446D+00 -0.292223D+02 -0.234980D+01
      4  -0.100484D+02 -0.140141D+00  0.228535D+01 -0.164217D+00 -0.107693D+01
      5   0.737504D+00  0.418892D-01  0.118719D+01 -0.121521D+01  0.550240D+00
      6  -0.389427D+02  0.134591D+01 -0.121163D+01  0.113865D+02 -0.781628D+01
               316           317           318           319           320 
      1  -0.468633D+01 -0.637833D+01  0.448691D+01  0.704075D+00  0.466703D+01
      2  -0.603172D+01 -0.260596D+00 -0.458036D+01  0.976509D+01 -0.145177D+03
      3   0.107181D+02  0.663892D+01  0.934572D-01 -0.104692D+02  0.140510D+03
      4  -0.908113D+01  0.408024D+02 -0.425445D+02  0.502409D+01  0.854776D+01
      5   0.101438D+02 -0.356467D+02  0.566608D+02 -0.999338D+01 -0.894023D+01
      6  -0.555328D+02 -0.338706D+01  0.987814D+00  0.362492D+01  0.722898D+02
               321           322           323           324           325 
      1   0.399486D+02  0.650818D+01  0.266795D+02  0.189730D+02  0.866966D+00
      2   0.471374D+02  0.543703D+01 -0.154731D+03  0.217347D+02  0.713697D+00
      3  -0.870860D+02 -0.119452D+02  0.128052D+03 -0.407076D+02 -0.158066D+01
      4   0.566668D+01 -0.387213D+02  0.560187D+01  0.750452D+01  0.220613D-01
      5  -0.123028D+02  0.321080D+02 -0.384691D+00 -0.920802D+01  0.854458D-01
      6   0.248072D+03  0.535221D+01  0.982710D+02  0.766753D+02  0.409663D+01
               326           327           328           329           330 
      1   0.555071D+01 -0.550317D+01  0.259318D+01 -0.348070D+02  0.323878D+02
      2  -0.447686D-01  0.414799D+00 -0.133624D+01  0.213163D+02 -0.159714D+02
      3  -0.550594D+01  0.508838D+01 -0.125694D+01  0.134907D+02 -0.164164D+02
      4  -0.160457D+01  0.456630D+01  0.610148D+01 -0.534720D+01  0.473882D+01
      5   0.207809D+01 -0.501251D+01 -0.432869D+01  0.505452D+01 -0.537044D+01
      6   0.915056D+01 -0.119813D+02  0.610266D+01 -0.629515D+02  0.633573D+02
               331           332           333           334           335 
      1  -0.393675D+01  0.445930D+02 -0.604423D+02  0.394293D+01  0.366018D+00
      2  -0.108316D+01 -0.458093D+01 -0.119856D+02 -0.248271D+02 -0.169087D+02
      3   0.501991D+01 -0.400120D+02  0.724279D+02  0.208841D+02  0.165427D+02
      4  -0.692118D+01  0.599993D+01 -0.707590D+01 -0.190537D+01  0.169320D+02
      5   0.980938D+01 -0.809355D+01  0.113002D+02  0.706241D+01 -0.335148D+02
      6  -0.101379D+02  0.894010D+02 -0.116013D+03 -0.372624D+02  0.288703D+02
               336           337           338           339           340 
      1   0.313456D+01  0.353900D+01 -0.337911D+02 -0.340334D+02 -0.778807D-01
      2   0.274761D+01 -0.150718D+02  0.163865D+03 -0.107845D+03  0.630311D+01
      3  -0.588217D+01  0.115328D+02 -0.130074D+03  0.141878D+03 -0.622522D+01
      4  -0.299647D+02 -0.146968D+02 -0.105940D+02 -0.598405D+01 -0.150282D+01
      5   0.639618D+02  0.272982D+02  0.873250D+01  0.135729D+02  0.139783D+02
      6   0.197183D+02 -0.820880D+00 -0.139198D+03 -0.194530D+03 -0.114956D+02
               341           342           343           344           345 
      1   0.464644D+02  0.677256D+01  0.167829D+01  0.638437D+00  0.202019D+01
      2  -0.101072D+03 -0.998222D+01 -0.162901D+01 -0.172817D+00 -0.178066D+01
      3   0.546072D+02  0.320965D+01 -0.492836D-01 -0.465620D+00 -0.239536D+00
      4   0.993961D+01  0.509501D+01  0.554607D+00 -0.190398D+01  0.238612D+01
      5  -0.245338D+02 -0.768830D+01 -0.102121D+01  0.718912D+01 -0.619824D+01
      6   0.287684D+03  0.850665D+02  0.750671D+01 -0.108880D+01  0.738525D+00
               346           347           348           349           350 
      1  -0.122025D+00 -0.141558D+01 -0.424990D+01 -0.446661D+00  0.220508D+01
      2  -0.175641D+01 -0.354208D+01 -0.198366D+02 -0.300294D+01 -0.431843D+01
      3   0.187843D+01  0.495767D+01  0.240865D+02  0.344960D+01  0.211335D+01
      4   0.112600D+01  0.119774D+00  0.902808D+00 -0.786561D+00  0.592621D+00
      5   0.250523D+01  0.126574D+01  0.198555D+01  0.726017D+01 -0.692047D+00
      6   0.961402D+00 -0.598596D+01 -0.161996D+01 -0.163062D+01  0.123811D+02
               351 
      1  -0.186238D+02
      2  -0.433684D+02
      3   0.619922D+02
      4   0.393287D+00
      5   0.498374D+01
      6  -0.118910D+02
 Leave Link  716 at Mon Sep 13 07:25:39 2021, MaxMem=  8589934592 cpu:               0.8 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.154996D+03 -0.136573D+02  0.000000D+00
      2  -0.136573D+02  0.392674D+03  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.405557D+03
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.492854D+02 -0.309555D+03  0.000000D+00
      2   0.403649D+02 -0.248069D+02  0.000000D+00
      3   0.000000D+00  0.000000D+00 -0.922381D+02
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1   0.000000D+00  0.000000D+00 -0.245814D+03
      2   0.000000D+00  0.000000D+00  0.282148D+03
      3   0.000000D+00  0.000000D+00 -0.363330D+02
      4   0.000000D+00  0.000000D+00 -0.675496D+02
      5  -0.696797D+02 -0.627452D+02  0.000000D+00
      6  -0.992186D+02  0.803357D+03  0.000000D+00
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=   117 ND12= 1 LenFil=    4215:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.000000D+00  0.000000D+00 -0.339067D+01  0.000000D+00  0.000000D+00
      2   0.000000D+00  0.166968D-05 -0.777603D+01  0.000000D+00  0.294509D-05
      3  -0.339067D+01 -0.777603D+01  0.129409D-05 -0.281054D+00 -0.349965D+01
                 6             7             8             9            10 
      1  -0.281054D+00  0.129643D+01  0.237975D+01  0.000000D+00  0.973022D-01
      2  -0.349965D+01  0.237975D+01 -0.179396D+02  0.000000D+00 -0.352694D+01
      3   0.000000D+00  0.000000D+00  0.000000D+00 -0.120534D+02  0.424470D+00
                11            12            13            14            15 
      1  -0.352694D+01  0.424470D+00  0.685368D+00  0.103660D+01  0.125423D+01
      2   0.160108D+02  0.941988D+00  0.103660D+01 -0.631751D+01  0.862156D+01
      3   0.941988D+00  0.127333D+02  0.125423D+01  0.862156D+01 -0.442976D+02
                16            17            18            19            20 
      1  -0.471431D+00  0.468661D+01 -0.175727D+01  0.331555D+00  0.199911D+01
      2   0.468661D+01 -0.796735D+02  0.250776D+01  0.199911D+01 -0.232826D+02
      3  -0.175727D+01  0.250776D+01  0.390801D+02 -0.161745D+01 -0.171246D+00
                21            22            23            24            25 
      1  -0.161745D+01 -0.211671D+01  0.114690D+02  0.914601D+01 -0.197576D+01
      2  -0.171246D+00  0.114690D+02 -0.135794D+03 -0.933951D+02  0.293261D+01
      3  -0.234854D+02  0.914601D+01 -0.933951D+02 -0.120957D+03  0.427160D+01
                26            27            28            29            30 
      1   0.293261D+01  0.427160D+01 -0.331556D+00 -0.199911D+01 -0.161745D+01
      2  -0.185996D+02 -0.338093D+01 -0.199911D+01  0.232826D+02 -0.171245D+00
      3  -0.338093D+01 -0.392990D+02 -0.161745D+01 -0.171245D+00  0.234854D+02
                31            32            33            34            35 
      1   0.211671D+01 -0.114690D+02  0.914601D+01 -0.197576D+01  0.293261D+01
      2  -0.114690D+02  0.135794D+03 -0.933951D+02  0.293261D+01 -0.185996D+02
      3   0.914601D+01 -0.933951D+02  0.120957D+03 -0.427160D+01  0.338093D+01
                36            37            38            39            40 
      1  -0.427160D+01 -0.973021D-01  0.352694D+01  0.424470D+00 -0.685368D+00
      2   0.338093D+01  0.352694D+01 -0.160108D+02  0.941988D+00 -0.103660D+01
      3  -0.392990D+02  0.424470D+00  0.941988D+00 -0.127333D+02  0.125423D+01
                41            42            43            44            45 
      1  -0.103660D+01  0.125423D+01 -0.471431D+00  0.468661D+01  0.175727D+01
      2   0.631751D+01  0.862156D+01  0.468661D+01 -0.796735D+02 -0.250776D+01
      3   0.862156D+01  0.442976D+02  0.175727D+01 -0.250776D+01  0.390801D+02
                46            47            48            49            50 
      1  -0.118901D+01  0.399008D+01  0.850116D+01 -0.375324D+01 -0.222744D+01
      2   0.399008D+01 -0.968324D+01  0.196614D+01 -0.222744D+01  0.475656D+02
      3   0.850116D+01  0.196614D+01 -0.394712D+00  0.316062D+01 -0.934854D+01
                51            52            53            54            55 
      1   0.316062D+01  0.189497D+01 -0.441897D+01  0.178421D+01  0.191599D+00
      2  -0.934854D+01 -0.441897D+01  0.815658D+02 -0.942728D+01 -0.124169D+01
      3  -0.466060D+02  0.178421D+01 -0.942728D+01 -0.432946D+01 -0.101581D+01
                56            57            58            59            60 
      1  -0.124169D+01 -0.101581D+01 -0.127957D+00 -0.220261D+00  0.254707D+00
      2   0.381931D+00  0.107170D+00 -0.220261D+00  0.145308D+01  0.186250D+00
      3   0.107170D+00  0.157437D+01  0.254707D+00  0.186250D+00 -0.203719D+01
                61            62            63            64            65 
      1   0.717300D+00 -0.150148D+00 -0.512875D+00 -0.155472D+01  0.554175D+01
      2  -0.150148D+00  0.216805D+01  0.355140D+00  0.554175D+01  0.534888D-01
      3  -0.512875D+00  0.355140D+00  0.765357D+01  0.727927D+01  0.259565D-01
                66            67            68            69            70 
      1   0.727927D+01  0.127099D+01  0.163558D+01 -0.350115D+01  0.374820D+01
      2   0.259565D-01  0.163558D+01 -0.429064D+02  0.290161D+02 -0.864871D+00
      3  -0.237326D+01 -0.350115D+01  0.290161D+02  0.396036D+02  0.192992D+01
                71            72            73            74            75 
      1  -0.864871D+00  0.192992D+01  0.495787D-01 -0.234880D+00 -0.824795D+00
      2   0.322153D+02 -0.733859D+01 -0.234880D+00 -0.528291D+00 -0.124490D+01
      3  -0.733859D+01 -0.184660D+02 -0.824795D+00 -0.124490D+01 -0.668667D+00
                76            77            78            79            80 
      1   0.391897D+00 -0.448216D+00 -0.523247D+00  0.794092D+00 -0.753987D+00
      2  -0.448216D+00  0.427600D+01  0.512029D+01 -0.753987D+00  0.711914D+01
      3  -0.523247D+00  0.512029D+01  0.491020D+01 -0.101927D+01  0.794009D+01
                81            82            83            84            85 
      1  -0.101927D+01 -0.119267D+01  0.996858D+01  0.211073D+01  0.387190D+01
      2   0.794009D+01  0.996858D+01  0.268230D+00 -0.193475D+01 -0.161832D+01
      3   0.125832D+02  0.211073D+01 -0.193475D+01 -0.126774D+01 -0.248837D+01
                86            87            88            89            90 
      1  -0.161832D+01 -0.248837D+01 -0.228568D+01 -0.791395D+00 -0.393836D+01
      2   0.239665D+02  0.261307D+02 -0.791395D+00 -0.622392D+01  0.410496D+02
      3   0.261307D+02  0.310152D+02 -0.393836D+01  0.410496D+02  0.286160D+02
                91            92            93            94            95 
      1   0.110994D+00 -0.877736D+00 -0.328047D+00  0.754517D+00 -0.760016D+00
      2  -0.877736D+00 -0.136823D+01 -0.768978D+00 -0.760016D+00  0.170435D+02
      3  -0.328047D+00 -0.768978D+00 -0.132085D+01  0.103686D+00  0.111137D+00
                96            97            98            99           100 
      1   0.103686D+00 -0.168160D+00  0.390635D-01 -0.167804D+00  0.715210D+00
      2   0.111137D+00  0.390635D-01 -0.439545D+01  0.191287D+01  0.221766D+00
      3  -0.206325D+01 -0.167804D+00  0.191287D+01  0.704289D+00 -0.298135D+01
               101           102           103           104           105 
      1   0.221766D+00 -0.298135D+01 -0.161450D+01  0.248798D+01  0.200635D+01
      2   0.276503D+01  0.487340D+01  0.248798D+01 -0.225092D+02 -0.383751D+02
      3   0.487340D+01 -0.489845D+00  0.200635D+01 -0.383751D+02  0.114012D+02
               106           107           108           109           110 
      1  -0.158875D+01  0.445897D+01  0.263000D+01  0.165856D+00  0.286118D+01
      2   0.445897D+01 -0.570697D+02 -0.345693D+02  0.286118D+01  0.661646D+00
      3   0.263000D+01 -0.345693D+02 -0.494371D+02 -0.273312D+01  0.458984D+00
               111           112           113           114           115 
      1  -0.273312D+01  0.263471D+01 -0.100938D+02 -0.702943D+01 -0.449969D+00
      2   0.458984D+00 -0.100938D+02  0.128821D+03  0.802844D+02 -0.286993D+01
      3   0.500489D+01 -0.702943D+01  0.802844D+02  0.113343D+03 -0.801658D+00
               116           117           118           119           120 
      1  -0.286993D+01 -0.801658D+00  0.109233D+00  0.425363D-01 -0.222427D+00
      2   0.466357D+02  0.273973D+02  0.425363D-01  0.311190D+01 -0.460592D+00
      3   0.273973D+02  0.238157D+02 -0.222427D+00 -0.460592D+00  0.362093D+01
               121           122           123           124           125 
      1   0.449248D+00  0.680367D+00 -0.547913D-01 -0.269529D+00 -0.598102D+00
      2   0.680367D+00  0.299245D+01 -0.563737D+01 -0.598102D+00 -0.441982D+00
      3  -0.547913D-01 -0.563737D+01  0.194966D+01 -0.264221D+00  0.716931D+01
               126           127           128           129           130 
      1  -0.264221D+00 -0.772155D+01  0.299630D+01  0.462692D+01  0.152442D+01
      2   0.716931D+01  0.299630D+01  0.100187D+02 -0.699637D+01 -0.801706D+00
      3   0.116341D+01  0.462692D+01 -0.699637D+01 -0.102140D+02 -0.227158D+01
               131           132           133           134           135 
      1  -0.801706D+00 -0.227158D+01  0.115070D+01 -0.344853D+01 -0.480455D+01
      2  -0.138533D+01  0.562357D+01 -0.344853D+01  0.114005D+02  0.109280D+02
      3   0.562357D+01  0.728317D+01 -0.480455D+01  0.109280D+02  0.290502D+02
               136           137           138           139           140 
      1   0.732691D+01 -0.209583D+01 -0.625564D+01 -0.757233D+00  0.117236D+01
      2  -0.209583D+01  0.557702D+00  0.594455D+01  0.117236D+01 -0.308284D+01
      3  -0.625564D+01  0.594455D+01  0.141765D+02  0.328641D+00 -0.742169D+00
               141           142           143           144           145 
      1   0.328641D+00 -0.525643D+00  0.823568D+00  0.160797D+01  0.603463D+01
      2  -0.742169D+00  0.823568D+00 -0.744303D+01 -0.236296D+01 -0.194240D+01
      3  -0.436872D+00  0.160797D+01 -0.236296D+01 -0.995236D+01  0.163887D+00
               146           147           148           149           150 
      1  -0.194240D+01  0.163887D+00 -0.132830D+01 -0.238332D+01  0.147436D-01
      2  -0.588804D+01  0.186903D+01 -0.238332D+01  0.188416D+01  0.374469D+00
      3   0.186903D+01 -0.238956D+01  0.147436D-01  0.374469D+00  0.922770D+01
               151           152           153           154           155 
      1  -0.124007D+00  0.190239D+00 -0.491636D+00  0.600330D+00  0.168943D+01
      2   0.190239D+00  0.237096D+01  0.244466D+01  0.168943D+01  0.217627D+01
      3  -0.491636D+00  0.244466D+01 -0.526346D+01 -0.630420D+00 -0.101357D+01
               156           157           158           159           160 
      1  -0.630420D+00  0.126566D+01  0.163157D+01 -0.370702D+00 -0.128475D+00
      2  -0.101357D+01  0.163157D+01  0.671747D+01 -0.262258D+01 -0.202144D+00
      3   0.225949D+01 -0.370702D+00 -0.262258D+01  0.261023D+01  0.699613D+00
               161           162           163           164           165 
      1  -0.202144D+00  0.699613D+00 -0.646234D+01  0.175690D+01 -0.165119D+01
      2  -0.504889D+00  0.126408D+01  0.175690D+01 -0.132155D+01  0.688228D+00
      3   0.126408D+01 -0.231473D+00 -0.165119D+01  0.688228D+00 -0.365554D+01
               166           167           168           169           170 
      1   0.813380D+00 -0.901559D+00  0.433305D+00 -0.773901D-01  0.346928D-01
      2  -0.901559D+00  0.183691D+01 -0.596417D+00  0.346928D-01 -0.687573D+00
      3   0.433305D+00 -0.596417D+00 -0.791256D+00 -0.930412D+00  0.194959D+00
               171           172           173           174           175 
      1  -0.930412D+00 -0.711078D+01 -0.588272D+00  0.203000D+01  0.347507D-02
      2   0.194959D+00 -0.588272D+00  0.203339D+01 -0.119497D+01  0.141034D+01
      3   0.511434D+00  0.203000D+01 -0.119497D+01  0.492124D+01 -0.709373D+00
               176           177           178           179           180 
      1   0.141034D+01 -0.709373D+00  0.821148D+00 -0.444078D+00  0.222539D+01
      2  -0.416803D+00  0.121086D+01 -0.444078D+00  0.252147D+01 -0.572788D+01
      3   0.121086D+01 -0.966856D+01  0.222539D+01 -0.572788D+01  0.427852D+01
               181           182           183           184           185 
      1   0.780952D+01  0.945336D+00 -0.322379D+01 -0.143750D+00  0.740289D+00
      2   0.945336D+00  0.145696D+01 -0.295082D+00  0.740289D+00 -0.140047D+00
      3  -0.322379D+01 -0.295082D+00  0.372372D+01 -0.215618D-01 -0.639144D+00
               186           187           188           189           190 
      1  -0.215618D-01 -0.717996D+00 -0.684786D-01  0.120032D+01 -0.219874D+00
      2  -0.639144D+00 -0.684786D-01 -0.422450D-01  0.896495D+00  0.798032D+00
      3   0.664488D+00  0.120032D+01  0.896495D+00 -0.117161D+01 -0.195706D+01
               191           192           193           194           195 
      1   0.798032D+00 -0.195706D+01  0.611636D+00 -0.656500D+00  0.408442D+00
      2  -0.142746D+01  0.109301D+01 -0.656500D+00  0.295349D+01 -0.357310D+01
      3   0.109301D+01 -0.461319D+01  0.408442D+00 -0.357310D+01  0.678798D+01
               196           197           198           199           200 
      1  -0.991838D+00  0.255007D+00 -0.130567D+01  0.711078D+01  0.588272D+00
      2   0.255007D+00 -0.194517D+01  0.427800D+01  0.588272D+00 -0.203339D+01
      3  -0.130567D+01  0.427800D+01 -0.132793D+02  0.203000D+01 -0.119497D+01
               201           202           203           204           205 
      1   0.203000D+01 -0.347511D-02 -0.141034D+01 -0.709373D+00  0.821148D+00
      2  -0.119497D+01 -0.141034D+01  0.416803D+00  0.121086D+01 -0.444078D+00
      3  -0.492124D+01 -0.709373D+00  0.121086D+01  0.966856D+01 -0.222539D+01
               206           207           208           209           210 
      1  -0.444078D+00 -0.222539D+01  0.219874D+00 -0.798032D+00 -0.195706D+01
      2   0.252147D+01  0.572788D+01 -0.798032D+00  0.142746D+01  0.109301D+01
      3   0.572788D+01  0.427852D+01 -0.195706D+01  0.109301D+01  0.461319D+01
               211           212           213           214           215 
      1  -0.611636D+00  0.656500D+00  0.408442D+00 -0.991838D+00  0.255007D+00
      2   0.656500D+00 -0.295349D+01 -0.357310D+01  0.255007D+00 -0.194517D+01
      3   0.408442D+00 -0.357310D+01 -0.678798D+01  0.130567D+01 -0.427800D+01
               216           217           218           219           220 
      1   0.130567D+01 -0.780952D+01 -0.945336D+00 -0.322379D+01  0.143750D+00
      2  -0.427800D+01 -0.945336D+00 -0.145696D+01 -0.295083D+00 -0.740289D+00
      3  -0.132793D+02 -0.322379D+01 -0.295083D+00 -0.372372D+01 -0.215618D-01
               221           222           223           224           225 
      1  -0.740289D+00 -0.215618D-01 -0.717996D+00 -0.684787D-01 -0.120032D+01
      2   0.140047D+00 -0.639144D+00 -0.684787D-01 -0.422450D-01 -0.896495D+00
      3  -0.639144D+00 -0.664488D+00 -0.120032D+01 -0.896495D+00 -0.117161D+01
               226           227           228           229           230 
      1  -0.603463D+01  0.194240D+01  0.163887D+00  0.132830D+01  0.238332D+01
      2   0.194240D+01  0.588804D+01  0.186903D+01  0.238332D+01 -0.188416D+01
      3   0.163887D+00  0.186903D+01  0.238956D+01  0.147438D-01  0.374469D+00
               231           232           233           234           235 
      1   0.147438D-01 -0.124007D+00  0.190239D+00  0.491637D+00  0.646234D+01
      2   0.374469D+00  0.190239D+00  0.237096D+01 -0.244466D+01 -0.175690D+01
      3  -0.922770D+01  0.491637D+00 -0.244466D+01 -0.526346D+01 -0.165119D+01
               236           237           238           239           240 
      1  -0.175690D+01 -0.165119D+01 -0.813380D+00  0.901559D+00  0.433305D+00
      2   0.132155D+01  0.688228D+00  0.901559D+00 -0.183691D+01 -0.596417D+00
      3   0.688228D+00  0.365554D+01  0.433305D+00 -0.596417D+00  0.791256D+00
               241           242           243           244           245 
      1  -0.773902D-01  0.346928D-01  0.930412D+00 -0.600330D+00 -0.168943D+01
      2   0.346928D-01 -0.687573D+00 -0.194959D+00 -0.168943D+01 -0.217627D+01
      3   0.930412D+00 -0.194959D+00  0.511434D+00 -0.630420D+00 -0.101357D+01
               246           247           248           249           250 
      1  -0.630420D+00 -0.126566D+01 -0.163157D+01 -0.370702D+00 -0.128475D+00
      2  -0.101357D+01 -0.163157D+01 -0.671747D+01 -0.262258D+01 -0.202144D+00
      3  -0.225949D+01 -0.370702D+00 -0.262258D+01 -0.261023D+01 -0.699613D+00
               251           252           253           254           255 
      1  -0.202144D+00 -0.699613D+00  0.772155D+01 -0.299630D+01  0.462692D+01
      2  -0.504889D+00 -0.126408D+01 -0.299630D+01 -0.100187D+02 -0.699637D+01
      3  -0.126408D+01 -0.231473D+00  0.462692D+01 -0.699637D+01  0.102140D+02
               256           257           258           259           260 
      1  -0.152442D+01  0.801706D+00 -0.227158D+01  0.115070D+01 -0.344853D+01
      2   0.801706D+00  0.138533D+01  0.562357D+01 -0.344853D+01  0.114004D+02
      3  -0.227158D+01  0.562357D+01 -0.728317D+01  0.480455D+01 -0.109280D+02
               261           262           263           264           265 
      1   0.480455D+01 -0.732691D+01  0.209583D+01 -0.625564D+01  0.757233D+00
      2  -0.109280D+02  0.209583D+01 -0.557702D+00  0.594455D+01 -0.117236D+01
      3   0.290502D+02 -0.625564D+01  0.594455D+01 -0.141765D+02  0.328641D+00
               266           267           268           269           270 
      1  -0.117236D+01  0.328641D+00 -0.525643D+00  0.823568D+00 -0.160797D+01
      2   0.308284D+01 -0.742169D+00  0.823568D+00 -0.744303D+01  0.236296D+01
      3  -0.742169D+00  0.436872D+00 -0.160797D+01  0.236296D+01 -0.995236D+01
               271           272           273           274           275 
      1  -0.165856D+00 -0.286118D+01 -0.273312D+01 -0.263471D+01  0.100938D+02
      2  -0.286118D+01 -0.661647D+00  0.458984D+00  0.100938D+02 -0.128821D+03
      3  -0.273312D+01  0.458984D+00 -0.500489D+01 -0.702943D+01  0.802844D+02
               276           277           278           279           280 
      1  -0.702943D+01 -0.449969D+00 -0.286993D+01  0.801659D+00 -0.109233D+00
      2   0.802844D+02 -0.286993D+01  0.466357D+02 -0.273973D+02 -0.425362D-01
      3  -0.113343D+03  0.801659D+00 -0.273973D+02  0.238157D+02 -0.222427D+00
               281           282           283           284           285 
      1  -0.425362D-01 -0.222427D+00 -0.449248D+00 -0.680367D+00 -0.547913D-01
      2  -0.311190D+01 -0.460592D+00 -0.680367D+00 -0.299245D+01 -0.563737D+01
      3  -0.460592D+00 -0.362093D+01 -0.547913D-01 -0.563737D+01 -0.194966D+01
               286           287           288           289           290 
      1  -0.269529D+00 -0.598102D+00  0.264221D+00 -0.715209D+00 -0.221766D+00
      2  -0.598102D+00 -0.441982D+00 -0.716931D+01 -0.221766D+00 -0.276503D+01
      3   0.264221D+00 -0.716931D+01  0.116341D+01 -0.298135D+01  0.487340D+01
               291           292           293           294           295 
      1  -0.298135D+01  0.161450D+01 -0.248798D+01  0.200635D+01 -0.158875D+01
      2   0.487340D+01 -0.248798D+01  0.225092D+02 -0.383751D+02  0.445897D+01
      3   0.489844D+00  0.200635D+01 -0.383751D+02 -0.114012D+02 -0.263000D+01
               296           297           298           299           300 
      1   0.445897D+01 -0.263000D+01  0.119267D+01 -0.996858D+01  0.211073D+01
      2  -0.570697D+02  0.345693D+02 -0.996858D+01 -0.268230D+00 -0.193475D+01
      3   0.345693D+02 -0.494371D+02  0.211073D+01 -0.193475D+01  0.126775D+01
               301           302           303           304           305 
      1  -0.387190D+01  0.161832D+01 -0.248837D+01 -0.228568D+01 -0.791395D+00
      2   0.161832D+01 -0.239665D+02  0.261307D+02 -0.791395D+00 -0.622392D+01
      3  -0.248837D+01  0.261307D+02 -0.310152D+02  0.393836D+01 -0.410496D+02
               306           307           308           309           310 
      1   0.393836D+01 -0.110994D+00  0.877736D+00 -0.328047D+00 -0.754517D+00
      2  -0.410496D+02  0.877736D+00  0.136823D+01 -0.768978D+00  0.760016D+00
      3   0.286160D+02 -0.328047D+00 -0.768978D+00  0.132085D+01  0.103686D+00
               311           312           313           314           315 
      1   0.760016D+00  0.103686D+00 -0.168160D+00  0.390635D-01  0.167804D+00
      2  -0.170435D+02  0.111137D+00  0.390635D-01 -0.439545D+01 -0.191287D+01
      3   0.111137D+00  0.206325D+01  0.167804D+00 -0.191287D+01  0.704289D+00
               316           317           318           319           320 
      1   0.155472D+01 -0.554175D+01  0.727927D+01 -0.127099D+01 -0.163558D+01
      2  -0.554175D+01 -0.534883D-01  0.259563D-01 -0.163558D+01  0.429064D+02
      3   0.727927D+01  0.259563D-01  0.237326D+01 -0.350115D+01  0.290161D+02
               321           322           323           324           325 
      1  -0.350115D+01  0.374820D+01 -0.864871D+00 -0.192992D+01 -0.495787D-01
      2   0.290161D+02 -0.864871D+00  0.322153D+02  0.733859D+01  0.234880D+00
      3  -0.396036D+02 -0.192992D+01  0.733859D+01 -0.184660D+02 -0.824795D+00
               326           327           328           329           330 
      1   0.234880D+00 -0.824795D+00 -0.391897D+00  0.448216D+00 -0.523247D+00
      2   0.528291D+00 -0.124490D+01  0.448216D+00 -0.427600D+01  0.512029D+01
      3  -0.124490D+01  0.668667D+00 -0.523247D+00  0.512029D+01 -0.491020D+01
               331           332           333           334           335 
      1   0.794092D+00 -0.753987D+00  0.101927D+01  0.118901D+01 -0.399008D+01
      2  -0.753987D+00  0.711914D+01 -0.794009D+01 -0.399008D+01  0.968324D+01
      3   0.101927D+01 -0.794009D+01  0.125832D+02  0.850116D+01  0.196614D+01
               336           337           338           339           340 
      1   0.850116D+01  0.375324D+01  0.222744D+01  0.316062D+01  0.189497D+01
      2   0.196614D+01  0.222744D+01 -0.475656D+02 -0.934854D+01 -0.441897D+01
      3   0.394712D+00  0.316062D+01 -0.934854D+01  0.466060D+02 -0.178421D+01
               341           342           343           344           345 
      1  -0.441897D+01 -0.178421D+01 -0.191599D+00  0.124169D+01 -0.101581D+01
      2   0.815658D+02  0.942728D+01  0.124169D+01 -0.381931D+00  0.107170D+00
      3   0.942728D+01 -0.432946D+01 -0.101581D+01  0.107170D+00 -0.157437D+01
               346           347           348           349           350 
      1   0.127957D+00  0.220261D+00  0.254707D+00  0.717300D+00 -0.150148D+00
      2   0.220261D+00 -0.145308D+01  0.186250D+00 -0.150148D+00  0.216805D+01
      3   0.254707D+00  0.186250D+00  0.203719D+01  0.512875D+00 -0.355140D+00
               351 
      1   0.512875D+00
      2  -0.355140D+00
      3   0.765357D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.177972D-03  0.261486D-03  0.212243D+01  0.161996D-02  0.264963D-02
      2   0.116092D-03  0.442088D-03  0.317226D+02 -0.337772D-03 -0.451052D-04
      3  -0.347496D+00  0.226032D+03 -0.705248D-04  0.205574D+02  0.113850D+02
                 6             7             8             9            10 
      1  -0.293324D+03 -0.196262D+02  0.380474D+03  0.125509D-02  0.275524D+02
      2   0.440669D+02 -0.981075D+01 -0.121686D+03  0.226554D-03  0.110287D+02
      3  -0.112560D-03  0.113653D-03  0.348893D-03 -0.363992D+03  0.967340D+01
                11            12            13            14            15 
      1  -0.143529D+02 -0.240829D+02 -0.397138D+01 -0.227630D+03  0.370138D+03
      2  -0.180358D+03 -0.141219D+02 -0.748644D+00 -0.104273D+03 -0.373028D+02
      3  -0.791057D+02 -0.442269D+03  0.548955D+01 -0.441599D+02 -0.954905D+02
                16            17            18            19            20 
      1   0.144608D+02 -0.116068D+03 -0.271613D+03 -0.341081D+02  0.256938D+02
      2  -0.356175D+01  0.306790D+01 -0.470461D+01 -0.194832D+02  0.264118D+03
      3  -0.474839D+01 -0.176091D+03 -0.396046D+03 -0.772274D+01  0.281027D+02
                21            22            23            24            25 
      1   0.456187D+02 -0.492522D+02  0.481633D+03  0.711045D+03 -0.234292D+02
      2  -0.261113D+02 -0.251571D+02 -0.560714D+02  0.367397D+02 -0.822511D+01
      3   0.618543D+03 -0.326037D+01  0.218981D+03 -0.589148D+02  0.248308D+01
                26            27            28            29            30 
      1   0.129419D+03  0.110235D+03  0.341081D+02 -0.256939D+02  0.456188D+02
      2   0.155871D+03 -0.260248D+01  0.194832D+02 -0.264118D+03 -0.261113D+02
      3  -0.170044D+02  0.481217D+03 -0.772275D+01  0.281027D+02 -0.618543D+03
                31            32            33            34            35 
      1   0.492522D+02 -0.481633D+03  0.711045D+03 -0.234293D+02  0.129419D+03
      2   0.251572D+02  0.560714D+02  0.367395D+02 -0.822506D+01  0.155871D+03
      3  -0.326042D+01  0.218981D+03  0.589148D+02 -0.248313D+01  0.170044D+02
                36            37            38            39            40 
      1  -0.110235D+03 -0.275525D+02  0.143529D+02 -0.240831D+02  0.397139D+01
      2   0.260220D+01 -0.110286D+02  0.180357D+03 -0.141219D+02  0.748646D+00
      3   0.481217D+03  0.967342D+01 -0.791057D+02  0.442269D+03  0.548951D+01
                41            42            43            44            45 
      1   0.227630D+03  0.370138D+03  0.144608D+02 -0.116068D+03  0.271613D+03
      2   0.104273D+03 -0.373029D+02 -0.356175D+01  0.306786D+01  0.470475D+01
      3  -0.441599D+02  0.954904D+02  0.474841D+01  0.176090D+03 -0.396046D+03
                46            47            48            49            50 
      1  -0.561724D+02  0.547310D+00  0.246298D+01 -0.191752D+02  0.555431D+02
      2  -0.599634D+01  0.805895D+02 -0.147038D+02  0.184238D+02 -0.491097D+02
      3  -0.747590D+01 -0.696675D+02  0.144958D+03 -0.162647D+02  0.102000D+03
                51            52            53            54            55 
      1   0.269084D+03 -0.114172D+02  0.969453D+02  0.613869D+02  0.107556D+02
      2   0.239805D+02  0.499792D+01 -0.383064D+02  0.311993D+02  0.165965D+01
      3   0.329741D+02  0.227334D+01  0.164853D+03  0.523998D+02  0.214942D+01
                56            57            58            59            60 
      1  -0.799505D+01 -0.580402D+01 -0.127703D+01 -0.108241D+02  0.232763D+02
      2  -0.210790D+02  0.857009D+00  0.213687D+01 -0.180461D+01  0.207509D+01
      3   0.222407D+01 -0.607879D+02  0.210688D+01  0.451625D+01 -0.283947D+01
                61            62            63            64            65 
      1   0.360977D+01  0.909850D+00 -0.341567D+02 -0.269889D+02  0.133416D+02
      2  -0.395727D+01 -0.258886D+01 -0.162379D+01  0.151374D+01  0.796468D+01
      3  -0.240338D+01  0.264728D+01 -0.461061D+01 -0.908798D+01 -0.102447D+02
                66            67            68            69            70 
      1   0.134257D+02  0.203913D+02 -0.186777D+03 -0.217582D+03 -0.967153D+01
      2  -0.370357D+01 -0.107731D+02  0.214569D+02 -0.461794D+02 -0.135809D+02
      3   0.100395D+03  0.107970D+02 -0.157260D+03 -0.407040D+02  0.204416D+02
                71            72            73            74            75 
      1   0.690759D+02  0.853478D+02  0.390745D+01  0.536181D+00 -0.217023D+01
      2  -0.306306D+02  0.186921D+02  0.289067D+00 -0.577770D+01  0.390775D+01
      3   0.771729D+02  0.192771D+02  0.142175D+01  0.135254D+02 -0.187099D+02
                76            77            78            79            80 
      1   0.618198D+00 -0.420324D+01 -0.573115D+01  0.259975D+01 -0.126390D+02
      2  -0.309813D+01 -0.173444D+01 -0.442417D+00 -0.499609D+01 -0.152822D+01
      3   0.312089D+01 -0.206897D+01 -0.126354D+02  0.106959D+01  0.206235D+01
                81            82            83            84            85 
      1  -0.321255D+02  0.659683D+01  0.341608D+01 -0.492092D+01  0.984388D+01
      2   0.127220D+00 -0.172066D+01 -0.142390D+02  0.301897D+02 -0.759549D+01
      3  -0.811854D+01  0.903616D+00  0.343150D+02 -0.253878D+02  0.180258D+02
                86            87            88            89            90 
      1  -0.850929D+02 -0.132520D+03  0.162770D+02 -0.199761D+03 -0.839051D+02
      2   0.178563D+01 -0.172732D+02  0.112849D+02  0.145470D+02 -0.494787D+02
      3  -0.599556D+02 -0.521457D+02 -0.892614D+01 -0.142469D+03  0.188741D+02
                91            92            93            94            95 
      1  -0.334082D+00  0.337419D+01  0.203866D+01 -0.218270D+01  0.306289D+02
      2  -0.596027D+00  0.118358D+02  0.187728D+01 -0.652660D+00 -0.251398D+00
      3  -0.100244D+01  0.283477D+01  0.346711D+02  0.624197D+01  0.255463D+01
                96            97            98            99           100 
      1   0.103746D+02  0.715614D+00 -0.124466D+02  0.131273D+00  0.780216D+01
      2  -0.657216D+00 -0.821501D+00 -0.161213D+00 -0.938106D+00 -0.531298D+01
      3   0.244043D+01 -0.191647D+01 -0.335780D+01  0.513628D+00 -0.465814D+01
               101           102           103           104           105 
      1  -0.141588D+02 -0.679721D+00  0.594992D+00  0.150189D+03 -0.212551D+03
      2   0.842056D+02  0.333194D+02  0.123465D+01  0.166640D+02  0.389553D+02
      3   0.240365D+02  0.189266D+03 -0.154507D+02  0.782592D+02 -0.131046D+03
               106           107           108           109           110 
      1  -0.800279D+01  0.619583D+02  0.266181D+03  0.123550D+02  0.346011D+01
      2  -0.130454D+02 -0.260448D+02  0.227820D+02 -0.379752D+00 -0.217279D+02
      3   0.978472D+01  0.767454D+02  0.652125D+02  0.554886D+01 -0.229163D+02
               111           112           113           114           115 
      1  -0.194962D+02  0.455880D+02 -0.441495D+03 -0.707968D+03 -0.403619D+01
      2   0.626171D+02  0.169628D+02 -0.232633D+02 -0.203370D+02  0.117594D+02
      3  -0.166076D+03  0.975672D+00 -0.153483D+03 -0.207471D+03 -0.128689D+02
               116           117           118           119           120 
      1  -0.684916D+02 -0.483651D+02  0.581577D+01 -0.324263D+01  0.489104D+01
      2   0.248889D+02 -0.374772D+02  0.533349D+01 -0.800266D+02 -0.116910D+02
      3  -0.103330D+03  0.809047D+01  0.700280D+01 -0.434166D+02 -0.193786D+03
               121           122           123           124           125 
      1  -0.998430D+00  0.125645D+02 -0.257818D+01  0.254429D+01 -0.231106D+02
      2   0.211767D+01 -0.758778D+01  0.285647D+00 -0.162163D+00 -0.809301D+01
      3   0.478354D+01 -0.165062D+01 -0.284481D+02 -0.407309D+00 -0.582138D+01
               126           127           128           129           130 
      1  -0.207155D+02 -0.285006D+02  0.385408D+02  0.553595D+02  0.117415D+02
      2  -0.161721D+01 -0.147546D+02 -0.260501D+02  0.172189D+02  0.480859D+01
      3  -0.332356D+02  0.352521D-01 -0.912437D+02 -0.427767D+02  0.138512D+01
               131           132           133           134           135 
      1  -0.705548D+02 -0.529336D+02  0.270703D+02 -0.469456D+02 -0.135923D+03
      2  -0.437367D+02 -0.258308D+01  0.385952D+01 -0.288884D+02  0.196283D+02
      3   0.211387D+02 -0.170381D+03 -0.239179D-01  0.906470D+00 -0.301566D+02
               136           137           138           139           140 
      1   0.212971D+02 -0.128522D+02 -0.603259D+02 -0.516034D+01  0.179440D+02
      2   0.149343D+02  0.134187D+01  0.208297D+01 -0.148605D+01  0.613482D+01
      3   0.727308D+01  0.493054D+01 -0.327845D+01  0.198193D+00  0.462753D+01
               141           142           143           144           145 
      1  -0.380276D+01 -0.500057D+01  0.102102D+02  0.354834D+02  0.897516D+01
      2  -0.967545D+00 -0.347769D+01  0.113158D+02  0.685633D+00  0.212704D+02
      3   0.216221D+02 -0.146700D+01  0.900332D+01  0.254853D+02  0.927712D+01
               146           147           148           149           150 
      1   0.822850D+01 -0.116126D+02  0.131071D+02  0.838948D+01 -0.210563D+02
      2  -0.177646D+02  0.758803D+01 -0.554682D+01 -0.814967D+01  0.537529D+01
      3  -0.225854D+01 -0.292205D+02 -0.125436D+01 -0.318882D+02  0.956566D+01
               151           152           153           154           155 
      1   0.195702D+00  0.107694D+01 -0.693580D+00 -0.614725D+01 -0.902027D+01
      2  -0.250979D+01 -0.574643D+01 -0.600081D+01  0.162214D+01  0.593409D+01
      3  -0.592204D+00 -0.143341D+02 -0.204818D+02  0.190287D+01  0.129742D+01
               156           157           158           159           160 
      1  -0.123605D+01 -0.663499D+01 -0.275195D+02  0.191042D+01 -0.763111D+00
      2  -0.269064D+00  0.461802D+01  0.387576D+01 -0.808146D+00 -0.824362D+00
      3  -0.303791D+00  0.523892D+01  0.392050D+01 -0.485591D+01 -0.138264D+00
               161           162           163           164           165 
      1  -0.137604D+00 -0.103951D+02 -0.417643D+01  0.497974D+01  0.714039D+01
      2  -0.100794D+00  0.300034D+01 -0.220002D+02  0.595380D+01 -0.228972D+00
      3   0.206706D+01  0.329540D+01 -0.117924D+02  0.231176D+00 -0.313219D+01
               166           167           168           169           170 
      1   0.273376D+01 -0.519872D+01  0.333624D+01  0.197773D+01  0.852606D+00
      2   0.263495D+01 -0.220912D+01  0.811859D+00 -0.117526D+01 -0.254913D+01
      3   0.215666D+01 -0.861802D+00  0.182202D+01  0.823597D-01  0.397631D+01
               171           172           173           174           175 
      1  -0.650522D+01  0.103781D+01 -0.609170D+01 -0.341636D-01 -0.758062D+01
      2  -0.279329D+01 -0.344721D+02 -0.321854D+01  0.163990D+02  0.991773D+00
      3  -0.438016D+01 -0.583459D+01 -0.359788D+01  0.804115D+01  0.145388D+01
               176           177           178           179           180 
      1  -0.970343D+01  0.305755D+01 -0.219402D+00  0.393124D+01  0.321291D+02
      2   0.783098D+01 -0.757780D+01  0.275715D+01 -0.426749D+01  0.130735D+02
      3   0.899969D+01 -0.488370D+01  0.294522D+00 -0.329878D+01  0.291923D+01
               181           182           183           184           185 
      1  -0.237038D+01 -0.911266D+01 -0.190519D+01 -0.363113D+01  0.240996D+01
      2   0.370926D+02  0.530338D+01 -0.992200D+01 -0.862004D+00  0.279130D+01
      3   0.660658D+01 -0.184417D+01 -0.219356D+01  0.932174D+00  0.144802D+00
               186           187           188           189           190 
      1   0.383309D+00 -0.591377D+00  0.325486D+00 -0.443736D+01 -0.233152D+01
      2   0.963602D-01 -0.373920D+01  0.456410D+00  0.651828D+01 -0.170133D+01
      3  -0.463626D+00 -0.466439D+00 -0.165356D+01 -0.274968D+00 -0.633905D+00
               191           192           193           194           195 
      1   0.687309D+01  0.269660D+00  0.332432D+01 -0.112794D+02  0.938870D+01
      2   0.477294D+01 -0.977625D+01  0.401831D+01 -0.438441D+01  0.377530D+01
      3   0.161237D+01 -0.173560D+00  0.179563D+01 -0.291905D+01  0.316870D+00
               196           197           198           199           200 
      1   0.726124D-01  0.128238D+02 -0.918706D+01 -0.103783D+01  0.609169D+01
      2  -0.842852D+01  0.301434D+01 -0.963147D+01  0.344721D+02  0.321849D+01
      3  -0.199309D+01 -0.138654D+01  0.201488D+01 -0.583460D+01 -0.359790D+01
               201           202           203           204           205 
      1  -0.341644D-01  0.758063D+01  0.970345D+01  0.305761D+01 -0.219344D+00
      2   0.163991D+02 -0.991757D+00 -0.783094D+01 -0.757781D+01  0.275716D+01
      3  -0.804116D+01  0.145389D+01  0.899970D+01  0.488370D+01 -0.294529D+00
               206           207           208           209           210 
      1   0.393120D+01 -0.321291D+02  0.233152D+01 -0.687310D+01  0.269656D+00
      2  -0.426746D+01 -0.130735D+02  0.170134D+01 -0.477294D+01 -0.977625D+01
      3   0.329878D+01  0.291924D+01 -0.633906D+00  0.161236D+01  0.173559D+00
               211           212           213           214           215 
      1  -0.332432D+01  0.112794D+02  0.938870D+01  0.726093D-01  0.128238D+02
      2  -0.401831D+01  0.438440D+01  0.377531D+01 -0.842852D+01  0.301434D+01
      3   0.179563D+01 -0.291905D+01 -0.316871D+00  0.199309D+01  0.138654D+01
               216           217           218           219           220 
      1   0.918707D+01  0.237038D+01  0.911266D+01 -0.190519D+01  0.363113D+01
      2   0.963148D+01 -0.370926D+02 -0.530337D+01 -0.992199D+01  0.862001D+00
      3   0.201488D+01  0.660657D+01 -0.184417D+01  0.219356D+01  0.932176D+00
               221           222           223           224           225 
      1  -0.240996D+01  0.383300D+00 -0.591382D+00  0.325481D+00  0.443738D+01
      2  -0.279131D+01  0.963803D-01 -0.373920D+01  0.456401D+00 -0.651829D+01
      3   0.144805D+00  0.463623D+00  0.466440D+00  0.165356D+01 -0.274969D+00
               226           227           228           229           230 
      1  -0.897515D+01 -0.822851D+01 -0.116127D+02 -0.131071D+02 -0.838949D+01
      2  -0.212705D+02  0.177646D+02  0.758800D+01  0.554683D+01  0.814967D+01
      3   0.927712D+01 -0.225851D+01  0.292205D+02 -0.125437D+01 -0.318883D+02
               231           232           233           234           235 
      1  -0.210563D+02  0.195591D+00  0.107693D+01  0.693606D+00  0.417642D+01
      2   0.537526D+01 -0.250980D+01 -0.574645D+01  0.600083D+01  0.220002D+02
      3  -0.956564D+01  0.592220D+00  0.143342D+02 -0.204817D+02 -0.117924D+02
               236           237           238           239           240 
      1  -0.497974D+01  0.714040D+01 -0.273377D+01  0.519873D+01  0.333624D+01
      2  -0.595380D+01 -0.228974D+00 -0.263495D+01  0.220911D+01  0.811864D+00
      3   0.231179D+00  0.313219D+01  0.215666D+01 -0.861802D+00 -0.182202D+01
               241           242           243           244           245 
      1   0.197773D+01  0.852611D+00  0.650521D+01  0.614725D+01  0.902027D+01
      2  -0.117526D+01 -0.254913D+01  0.279329D+01 -0.162213D+01 -0.593408D+01
      3  -0.823581D-01 -0.397631D+01 -0.438016D+01  0.190286D+01  0.129741D+01
               246           247           248           249           250 
      1  -0.123604D+01  0.663500D+01  0.275195D+02  0.191042D+01 -0.763112D+00
      2  -0.269056D+00 -0.461802D+01 -0.387576D+01 -0.808148D+00 -0.824361D+00
      3   0.303787D+00  0.523892D+01  0.392050D+01  0.485591D+01  0.138264D+00
               251           252           253           254           255 
      1  -0.137610D+00  0.103951D+02  0.285004D+02 -0.385412D+02  0.553596D+02
      2  -0.100793D+00 -0.300033D+01  0.147544D+02  0.260496D+02  0.172188D+02
      3  -0.206706D+01  0.329540D+01  0.353910D-01 -0.912433D+02  0.427767D+02
               256           257           258           259           260 
      1  -0.117414D+02  0.705548D+02 -0.529335D+02  0.270708D+02 -0.469453D+02
      2  -0.480842D+01  0.437367D+02 -0.258291D+01  0.385944D+01 -0.288882D+02
      3   0.138499D+01  0.211387D+02  0.170381D+03  0.239097D-01 -0.906497D+00
               261           262           263           264           265 
      1   0.135923D+03 -0.212971D+02  0.128522D+02 -0.603259D+02  0.516035D+01
      2  -0.196287D+02 -0.149343D+02 -0.134188D+01  0.208299D+01  0.148605D+01
      3  -0.301566D+02  0.727309D+01  0.493055D+01  0.327844D+01  0.198193D+00
               266           267           268           269           270 
      1  -0.179440D+02 -0.380274D+01 -0.500057D+01  0.102102D+02 -0.354834D+02
      2  -0.613483D+01 -0.967536D+00 -0.347770D+01  0.113158D+02 -0.685670D+00
      3   0.462753D+01 -0.216221D+02  0.146700D+01 -0.900332D+01  0.254853D+02
               271           272           273           274           275 
      1  -0.123549D+02 -0.346038D+01 -0.194963D+02 -0.455879D+02  0.441495D+03
      2   0.379745D+00  0.217278D+02  0.626171D+02 -0.169628D+02  0.232634D+02
      3   0.554895D+01 -0.229161D+02  0.166076D+03  0.975622D+00 -0.153483D+03
               276           277           278           279           280 
      1  -0.707968D+03 -0.403616D+01 -0.684916D+02  0.483649D+02 -0.581577D+01
      2  -0.203370D+02  0.117593D+02  0.248888D+02  0.374770D+02 -0.533350D+01
      3   0.207471D+03  0.128690D+02  0.103330D+03  0.809078D+01  0.700281D+01
               281           282           283           284           285 
      1   0.324267D+01  0.489103D+01  0.998428D+00 -0.125644D+02 -0.257816D+01
      2   0.800265D+02 -0.116910D+02 -0.211767D+01  0.758775D+01  0.285637D+00
      3  -0.434166D+02  0.193786D+03  0.478355D+01 -0.165061D+01  0.284481D+02
               286           287           288           289           290 
      1   0.254430D+01 -0.231106D+02  0.207155D+02 -0.780193D+01  0.141589D+02
      2  -0.162164D+00 -0.809300D+01  0.161721D+01  0.531300D+01 -0.842054D+02
      3   0.407307D+00  0.582137D+01 -0.332356D+02 -0.465817D+01  0.240365D+02
               291           292           293           294           295 
      1  -0.679400D+00 -0.595195D+00 -0.150190D+03 -0.212551D+03 -0.800281D+01
      2   0.333194D+02 -0.123468D+01 -0.166641D+02  0.389553D+02 -0.130454D+02
      3  -0.189266D+03 -0.154508D+02  0.782591D+02  0.131046D+03 -0.978477D+01
               296           297           298           299           300 
      1   0.619583D+02 -0.266181D+03 -0.659673D+01 -0.341597D+01 -0.492088D+01
      2  -0.260449D+02 -0.227818D+02  0.172067D+01  0.142390D+02  0.301897D+02
      3  -0.767455D+02  0.652125D+02  0.903647D+00  0.343151D+02  0.253878D+02
               301           302           303           304           305 
      1  -0.984380D+01  0.850928D+02 -0.132520D+03  0.162770D+02 -0.199761D+03
      2   0.759552D+01 -0.178558D+01 -0.172732D+02  0.112849D+02  0.145470D+02
      3   0.180259D+02 -0.599556D+02  0.521457D+02  0.892616D+01  0.142469D+03
               306           307           308           309           310 
      1   0.839052D+02  0.334040D+00 -0.337419D+01  0.203870D+01  0.218270D+01
      2   0.494788D+02  0.596026D+00 -0.118358D+02  0.187728D+01  0.652656D+00
      3   0.188742D+02 -0.100245D+01  0.283476D+01 -0.346711D+02  0.624197D+01
               311           312           313           314           315 
      1  -0.306289D+02  0.103746D+02  0.715619D+00 -0.124466D+02 -0.131275D+00
      2   0.251385D+00 -0.657211D+00 -0.821501D+00 -0.161212D+00  0.938106D+00
      3   0.255463D+01 -0.244042D+01  0.191647D+01  0.335780D+01  0.513631D+00
               316           317           318           319           320 
      1   0.269887D+02 -0.133415D+02  0.134257D+02 -0.203913D+02  0.186777D+03
      2  -0.151373D+01 -0.796470D+01 -0.370355D+01  0.107731D+02 -0.214568D+02
      3  -0.908799D+01 -0.102447D+02 -0.100395D+03  0.107970D+02 -0.157260D+03
               321           322           323           324           325 
      1  -0.217582D+03 -0.967151D+01  0.690758D+02 -0.853478D+02 -0.390742D+01
      2  -0.461794D+02 -0.135809D+02 -0.306306D+02 -0.186921D+02 -0.289070D+00
      3   0.407040D+02 -0.204416D+02 -0.771729D+02  0.192772D+02  0.142175D+01
               326           327           328           329           330 
      1  -0.536178D+00 -0.217022D+01 -0.618199D+00  0.420324D+01 -0.573115D+01
      2   0.577770D+01  0.390774D+01  0.309812D+01  0.173443D+01 -0.442419D+00
      3   0.135254D+02  0.187099D+02  0.312089D+01 -0.206898D+01  0.126354D+02
               331           332           333           334           335 
      1   0.259976D+01 -0.126390D+02  0.321256D+02  0.561724D+02 -0.547422D+00
      2  -0.499609D+01 -0.152821D+01 -0.127219D+00  0.599633D+01 -0.805894D+02
      3  -0.106959D+01 -0.206235D+01 -0.811854D+01 -0.747588D+01 -0.696675D+02
               336           337           338           339           340 
      1   0.246291D+01  0.191752D+02 -0.555431D+02  0.269084D+03 -0.114172D+02
      2  -0.147038D+02 -0.184238D+02  0.491096D+02  0.239806D+02  0.499791D+01
      3  -0.144958D+03 -0.162648D+02  0.102000D+03 -0.329740D+02 -0.227333D+01
               341           342           343           344           345 
      1   0.969453D+02 -0.613869D+02 -0.107556D+02  0.799503D+01 -0.580402D+01
      2  -0.383063D+02 -0.311993D+02 -0.165965D+01  0.210790D+02  0.857016D+00
      3  -0.164853D+03  0.523998D+02  0.214942D+01  0.222407D+01  0.607879D+02
               346           347           348           349           350 
      1   0.127702D+01  0.108241D+02  0.232763D+02  0.360977D+01  0.909867D+00
      2  -0.213687D+01  0.180460D+01  0.207509D+01 -0.395727D+01 -0.258884D+01
      3   0.210688D+01  0.451626D+01  0.283947D+01  0.240338D+01 -0.264728D+01
               351 
      1   0.341567D+02
      2   0.162377D+01
      3  -0.461062D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.786684D+02  0.183928D+02 -0.236822D-05  0.472830D+01 -0.437900D+02
      2  -0.583378D+02 -0.481167D+01  0.000000D+00 -0.486111D+01  0.685694D+02
      3  -0.203306D+02 -0.135812D+02  0.203728D-05  0.132817D+00 -0.247795D+02
      4   0.477068D+01 -0.686368D+00  0.000000D+00 -0.481293D+00 -0.101747D+01
      5  -0.105893D-05 -0.195225D-05 -0.660307D+01  0.000000D+00  0.000000D+00
      6   0.000000D+00  0.437132D-05 -0.211755D+02  0.000000D+00  0.664154D-05
                 6             7             8             9            10 
      1  -0.180362D-05  0.233434D-05  0.264039D-05  0.447169D+02 -0.371144D+01
      2   0.000000D+00  0.000000D+00 -0.290738D-05 -0.214199D+02 -0.415207D+00
      3   0.244492D-05 -0.303298D-05  0.000000D+00 -0.232970D+02  0.412664D+01
      4   0.000000D+00  0.000000D+00  0.000000D+00  0.134535D+02 -0.587231D+00
      5  -0.894358D+00  0.813541D+01  0.493898D+01 -0.247963D-05  0.148397D+01
      6   0.236646D+01  0.132846D+02 -0.150085D+03 -0.282157D-05 -0.950159D+01
                11            12            13            14            15 
      1  -0.740479D+01 -0.223836D+02 -0.546381D+01  0.121490D+02  0.446739D+02
      2   0.121202D+02 -0.481928D+01  0.254298D+01 -0.130706D+02  0.162197D+02
      3  -0.471539D+01  0.272028D+02  0.292084D+01  0.921572D+00 -0.608936D+02
      4  -0.618411D+01  0.114097D+02  0.131036D+02  0.187371D+01  0.108524D+02
      5  -0.164374D+02  0.575072D+00  0.752757D+01  0.230776D+01 -0.666159D+00
      6   0.557851D+02 -0.364323D+00  0.853893D+01 -0.448762D+02 -0.590875D+02
                16            17            18            19            20 
      1  -0.705544D-02  0.664757D+02 -0.543163D+02 -0.250756D+01  0.863801D+01
      2   0.750846D+01 -0.138602D+03 -0.291107D+02  0.175689D-01 -0.216447D+01
      3  -0.750141D+01  0.721267D+02  0.834270D+02  0.248999D+01 -0.647355D+01
      4   0.194801D+01  0.145793D+02  0.674380D+00  0.332526D+01 -0.813661D+01
      5  -0.561546D+01  0.238272D+02 -0.501780D+01 -0.671044D+00  0.250033D+02
      6   0.132600D+02 -0.316662D+03  0.133683D+03  0.209573D+01 -0.809280D+02
                21            22            23            24            25 
      1   0.464913D+02 -0.142018D+02  0.167981D+03  0.185257D+03 -0.763071D+01
      2   0.322539D+01  0.160963D+02 -0.145950D+03 -0.121972D+03  0.120532D+02
      3  -0.497167D+02 -0.189449D+01 -0.220311D+02 -0.632852D+02 -0.442253D+01
      4  -0.197126D+02  0.757102D+01  0.191518D+02  0.291058D+02  0.605787D+01
      5   0.160282D+02  0.167124D+02  0.340345D+02  0.238547D+02  0.154084D+02
      6  -0.348699D+02  0.563929D+02 -0.617151D+03 -0.530680D+03  0.151076D+02
                26            27            28            29            30 
      1  -0.230702D+01  0.471920D+02 -0.250757D+01  0.863801D+01 -0.464913D+02
      2  -0.269663D+02 -0.756745D+02  0.175672D-01 -0.216447D+01 -0.322539D+01
      3   0.292733D+02  0.284825D+02  0.249000D+01 -0.647355D+01  0.497167D+02
      4   0.189958D+00 -0.306311D+01  0.332526D+01 -0.813661D+01  0.197126D+02
      5  -0.282013D+01 -0.100933D+02  0.671045D+00 -0.250033D+02  0.160282D+02
      6  -0.260199D+02 -0.784366D+02 -0.209573D+01  0.809280D+02 -0.348699D+02
                31            32            33            34            35 
      1  -0.142018D+02  0.167981D+03 -0.185257D+03  0.763070D+01  0.230702D+01
      2   0.160963D+02 -0.145950D+03  0.121972D+03 -0.120532D+02  0.269663D+02
      3  -0.189449D+01 -0.220311D+02  0.632852D+02  0.442254D+01 -0.292733D+02
      4   0.757102D+01  0.191518D+02 -0.291058D+02 -0.605787D+01 -0.189959D+00
      5  -0.167124D+02 -0.340345D+02  0.238547D+02  0.154084D+02 -0.282013D+01
      6  -0.563929D+02  0.617151D+03 -0.530680D+03  0.151076D+02 -0.260199D+02
                36            37            38            39            40 
      1   0.471920D+02 -0.371144D+01 -0.740479D+01  0.223836D+02 -0.546381D+01
      2  -0.756746D+02 -0.415205D+00  0.121202D+02  0.481928D+01  0.254298D+01
      3   0.284825D+02  0.412664D+01 -0.471539D+01 -0.272028D+02  0.292084D+01
      4  -0.306311D+01 -0.587233D+00 -0.618411D+01 -0.114097D+02  0.131036D+02
      5   0.100933D+02 -0.148397D+01  0.164374D+02  0.575073D+00 -0.752757D+01
      6   0.784366D+02  0.950159D+01 -0.557851D+02 -0.364322D+00 -0.853893D+01
                41            42            43            44            45 
      1   0.121490D+02 -0.446739D+02  0.705549D-02 -0.664757D+02 -0.543163D+02
      2  -0.130706D+02 -0.162197D+02 -0.750846D+01  0.138602D+03 -0.291107D+02
      3   0.921572D+00  0.608936D+02  0.750140D+01 -0.721267D+02  0.834270D+02
      4   0.187371D+01 -0.108524D+02 -0.194801D+01 -0.145793D+02  0.674381D+00
      5  -0.230776D+01 -0.666158D+00 -0.561546D+01  0.238272D+02  0.501780D+01
      6   0.448762D+02 -0.590875D+02  0.132600D+02 -0.316662D+03 -0.133683D+03
                46            47            48            49            50 
      1   0.394293D+01  0.366017D+00 -0.313456D+01  0.353900D+01 -0.337911D+02
      2  -0.248271D+02 -0.169087D+02 -0.274761D+01 -0.150718D+02  0.163865D+03
      3   0.208841D+02  0.165427D+02  0.588217D+01  0.115328D+02 -0.130074D+03
      4  -0.190537D+01  0.169320D+02  0.299647D+02 -0.146968D+02 -0.105940D+02
      5  -0.706241D+01  0.335148D+02  0.639618D+02 -0.272982D+02 -0.873250D+01
      6   0.372624D+02 -0.288703D+02  0.197184D+02  0.820879D+00  0.139198D+03
                51            52            53            54            55 
      1   0.340334D+02  0.778808D-01 -0.464644D+02  0.677256D+01  0.167829D+01
      2   0.107845D+03 -0.630311D+01  0.101072D+03 -0.998222D+01 -0.162901D+01
      3  -0.141878D+03  0.622522D+01 -0.546072D+02  0.320965D+01 -0.492836D-01
      4   0.598405D+01  0.150282D+01 -0.993961D+01  0.509501D+01  0.554607D+00
      5   0.135729D+02  0.139783D+02 -0.245338D+02  0.768830D+01  0.102121D+01
      6  -0.194530D+03 -0.114956D+02  0.287684D+03 -0.850665D+02 -0.750671D+01
                56            57            58            59            60 
      1   0.638438D+00 -0.202019D+01 -0.122025D+00 -0.141558D+01  0.424990D+01
      2  -0.172818D+00  0.178066D+01 -0.175641D+01 -0.354208D+01  0.198366D+02
      3  -0.465620D+00  0.239537D+00  0.187843D+01  0.495767D+01 -0.240865D+02
      4  -0.190398D+01 -0.238612D+01  0.112600D+01  0.119774D+00 -0.902808D+00
      5  -0.718912D+01 -0.619824D+01 -0.250523D+01 -0.126574D+01  0.198555D+01
      6   0.108880D+01  0.738524D+00 -0.961402D+00  0.598596D+01 -0.161996D+01
                61            62            63            64            65 
      1   0.446661D+00 -0.220508D+01 -0.186238D+02 -0.468633D+01 -0.637833D+01
      2   0.300294D+01  0.431843D+01 -0.433684D+02 -0.603172D+01 -0.260593D+00
      3  -0.344960D+01 -0.211335D+01  0.619922D+02  0.107181D+02  0.663892D+01
      4   0.786561D+00 -0.592620D+00  0.393286D+00 -0.908113D+01  0.408024D+02
      5   0.726017D+01 -0.692047D+00 -0.498374D+01 -0.101438D+02  0.356467D+02
      6  -0.163062D+01  0.123811D+02  0.118910D+02  0.555328D+02  0.338706D+01
                66            67            68            69            70 
      1  -0.448691D+01  0.704075D+00  0.466702D+01 -0.399486D+02 -0.650818D+01
      2   0.458037D+01  0.976509D+01 -0.145177D+03 -0.471374D+02 -0.543703D+01
      3  -0.934589D-01 -0.104692D+02  0.140510D+03  0.870860D+02  0.119452D+02
      4   0.425445D+02  0.502409D+01  0.854776D+01 -0.566668D+01  0.387213D+02
      5   0.566608D+02  0.999338D+01  0.894023D+01 -0.123028D+02  0.321080D+02
      6   0.987815D+00 -0.362492D+01 -0.722898D+02  0.248072D+03  0.535221D+01
                71            72            73            74            75 
      1  -0.266795D+02  0.189730D+02  0.866966D+00  0.555071D+01  0.550317D+01
      2   0.154731D+03  0.217347D+02  0.713697D+00 -0.447687D-01 -0.414799D+00
      3  -0.128052D+03 -0.407076D+02 -0.158066D+01 -0.550594D+01 -0.508838D+01
      4  -0.560187D+01  0.750452D+01  0.220612D-01 -0.160457D+01 -0.456630D+01
      5  -0.384691D+00  0.920802D+01 -0.854457D-01 -0.207809D+01 -0.501251D+01
      6   0.982710D+02 -0.766753D+02 -0.409663D+01 -0.915056D+01 -0.119813D+02
                76            77            78            79            80 
      1   0.259318D+01 -0.348070D+02 -0.323878D+02  0.393675D+01 -0.445930D+02
      2  -0.133624D+01  0.213163D+02  0.159714D+02  0.108316D+01  0.458093D+01
      3  -0.125694D+01  0.134907D+02  0.164164D+02 -0.501991D+01  0.400120D+02
      4   0.610148D+01 -0.534720D+01 -0.473882D+01  0.692118D+01 -0.599993D+01
      5   0.432869D+01 -0.505452D+01 -0.537044D+01  0.980938D+01 -0.809355D+01
      6  -0.610266D+01  0.629515D+02  0.633573D+02 -0.101379D+02  0.894010D+02
                81            82            83            84            85 
      1  -0.604423D+02 -0.218212D+01 -0.777850D+01  0.849790D+00  0.269764D+01
      2  -0.119856D+02  0.376328D+02  0.991795D+01 -0.617325D+00 -0.172135D+01
      3   0.724279D+02 -0.354507D+02 -0.213945D+01 -0.232465D+00 -0.976297D+00
      4  -0.707590D+01 -0.754389D+01  0.937813D+02  0.221005D+02  0.332720D+02
      5  -0.113002D+02 -0.107649D+01  0.366003D+02  0.607034D+01  0.104873D+02
      6   0.116013D+03  0.374966D+02 -0.123137D+01 -0.134727D+02 -0.126695D+02
                86            87            88            89            90 
      1  -0.503677D+02 -0.628372D+02  0.101567D+02 -0.329721D+02 -0.460741D+02
      2   0.653897D+02  0.453913D+02  0.158105D+01 -0.765719D+02  0.431660D+02
      3  -0.150220D+02  0.174459D+02 -0.117378D+02  0.109544D+03  0.290811D+01
      4  -0.316058D+01 -0.800014D+01 -0.265180D+02  0.396022D+01 -0.112305D+02
      5  -0.520588D+01 -0.957765D+01 -0.303481D+02 -0.232553D+01 -0.148604D+02
      6   0.168056D+03  0.186365D+03 -0.150450D+02  0.771236D+02  0.220664D+03
                91            92            93            94            95 
      1   0.712341D+00  0.454330D+01  0.349055D+01  0.177614D+01 -0.620186D+02
      2  -0.266112D+01 -0.635760D+01 -0.187824D+01 -0.675512D+01  0.162527D+03
      3   0.194877D+01  0.181430D+01 -0.161231D+01  0.497898D+01 -0.100509D+03
      4   0.502295D+00 -0.100491D+02 -0.395562D+01  0.113512D+02 -0.100484D+02
      5   0.202305D+00 -0.305614D+01  0.170694D+00  0.209694D+01 -0.737504D+00
      6  -0.398319D+01 -0.677090D+01 -0.413936D+01 -0.131900D+01  0.389427D+02
                96            97            98            99           100 
      1  -0.517817D+00 -0.750252D-02  0.844281D+01 -0.488316D+01  0.145847D+02
      2   0.691395D+01  0.805949D+00 -0.376651D+02  0.723297D+01  0.419687D+01
      3  -0.639614D+01 -0.798446D+00  0.292223D+02 -0.234980D+01 -0.187815D+02
      4   0.140141D+00 -0.228535D+01  0.164217D+00 -0.107693D+01  0.207121D+01
      5   0.418892D-01  0.118719D+01 -0.121521D+01 -0.550240D+00 -0.270465D+00
      6   0.134591D+01 -0.121163D+01  0.113865D+02  0.781628D+01 -0.149877D+02
               101           102           103           104           105 
      1  -0.100280D+02  0.159775D+00 -0.270140D+01  0.609366D+02  0.483695D+01
      2   0.105753D+02  0.109501D+02  0.653233D+01 -0.729062D+02 -0.865901D+02
      3  -0.547335D+00 -0.111099D+02 -0.383093D+01  0.119696D+02  0.817532D+02
      4   0.122769D+02 -0.165537D+02 -0.150088D+02  0.108235D+02  0.439928D+01
      5   0.252889D+01  0.296192D+01  0.139657D+01  0.630554D+01  0.891482D+01
      6   0.181809D+02  0.228507D+02  0.118893D+02 -0.174588D+03 -0.105467D+03
               106           107           108           109           110 
      1  -0.658105D+01  0.621336D+02  0.608751D+02  0.121180D+02 -0.797318D-01
      2   0.848016D+01 -0.774880D+02 -0.546602D+02  0.544648D+01  0.294112D+00
      3  -0.189911D+01  0.153544D+02 -0.621490D+01 -0.175645D+02 -0.214380D+00
      4   0.111175D+02  0.947210D+01  0.636550D+01  0.287102D+01  0.215018D+02
      5   0.199969D+02  0.165496D+02  0.970848D+01  0.169850D+01 -0.132077D+02
      6   0.189134D+02 -0.260038D+03 -0.190048D+03 -0.144504D+02  0.935645D+01
               111           112           113           114           115 
      1  -0.121042D+02  0.106014D+02 -0.137220D+03 -0.168952D+03  0.254658D+01
      2   0.145761D+01 -0.121341D+02  0.123562D+03  0.117475D+03 -0.349811D+01
      3   0.106465D+02  0.153267D+01  0.136579D+02  0.514774D+02  0.951533D+00
      4  -0.170668D+02 -0.689126D+01 -0.188733D+02 -0.172996D+02 -0.291243D+02
      5  -0.314694D+01 -0.108829D+02 -0.361667D+02 -0.247166D+02 -0.179159D+02
      6   0.203989D+02 -0.459061D+02  0.587050D+03  0.460303D+03 -0.885804D+01
               116           117           118           119           120 
      1  -0.477524D+02 -0.191800D+02  0.126358D+00 -0.370913D+00 -0.726861D+01
      2   0.390607D+02  0.337498D+02  0.227028D+01  0.226784D+01 -0.106582D+01
      3   0.869175D+01 -0.145698D+02 -0.239664D+01 -0.189693D+01  0.833443D+01
      4   0.709281D+00 -0.605402D+00  0.114453D+01  0.679561D+01  0.170048D+01
      5  -0.136171D+02 -0.656350D+01 -0.273804D+00 -0.385005D+01  0.238361D+01
      6   0.170856D+03  0.931854D+02 -0.291037D+01  0.613304D+01 -0.600034D+00
               121           122           123           124           125 
      1  -0.321660D+00 -0.150975D+02  0.136152D+02  0.727242D+00  0.348458D+01
      2   0.140344D+01  0.470254D+02 -0.286526D+02 -0.106346D+01 -0.152085D+02
      3  -0.108178D+01 -0.319279D+02  0.150375D+02  0.336217D+00  0.117239D+02
      4   0.755350D+01  0.367421D+01 -0.253414D+00 -0.331555D+01 -0.326429D+01
      5  -0.364192D+01  0.127096D+01 -0.224435D-01  0.227387D+01 -0.101659D+01
      6   0.896538D+00 -0.553856D+02  0.256476D+02 -0.154544D+01  0.492834D+02
               126           127           128           129           130 
      1  -0.186827D+02 -0.190023D+02  0.927187D+01  0.412525D+02  0.709148D+01
      2   0.157559D+02  0.180555D+02 -0.255309D+02 -0.520118D+02 -0.554117D+01
      3   0.292677D+01  0.946788D+00  0.162590D+02  0.107593D+02 -0.155032D+01
      4   0.117625D+01 -0.121100D+02  0.105756D+02  0.870040D+01  0.293361D+01
      5  -0.109967D+01  0.370093D+02 -0.210212D+02 -0.186428D+02 -0.140258D+02
      6  -0.248060D+01  0.118875D+02  0.860868D+01 -0.387332D+02 -0.988847D+01
               131           132           133           134           135 
      1  -0.255427D+01 -0.275805D+02  0.103625D+02 -0.264383D+02 -0.274323D+02
      2   0.163779D+02  0.224749D+02 -0.118897D+02  0.303290D+02  0.618050D+02
      3  -0.138237D+02  0.510561D+01  0.152716D+01 -0.389064D+01 -0.343727D+02
      4  -0.184190D+01 -0.405334D+01 -0.133908D+01 -0.565440D+01 -0.718568D+01
      5   0.450826D+01  0.683476D+01 -0.136380D+02  0.704150D+01  0.584517D+01
      6  -0.120273D+02  0.299295D+02 -0.215949D+02  0.523375D+02  0.118235D+03
               136           137           138           139           140 
      1   0.409309D+02 -0.140809D+02 -0.279271D+02 -0.354989D+01  0.324246D+01
      2  -0.280059D+02  0.196541D+02  0.431359D+02  0.315955D+01 -0.368837D+01
      3  -0.129250D+02 -0.557313D+01 -0.152088D+02  0.390338D+00  0.445904D+00
      4   0.975054D+01 -0.740173D+00 -0.890697D+01  0.601655D+01 -0.324610D+00
      5  -0.326183D+02  0.946429D+01  0.280701D+02  0.410799D+01 -0.307275D+01
      6  -0.157470D+02 -0.192752D+01  0.476913D+02 -0.201319D+01 -0.548237D+01
               141           142           143           144           145 
      1   0.487000D+01  0.990525D+00  0.322072D+01  0.933674D+01 -0.834355D+01
      2  -0.276045D+01  0.488269D+01 -0.520559D+01 -0.147650D+02 -0.618521D+01
      3  -0.210955D+01 -0.587322D+01  0.198487D+01  0.542828D+01  0.145288D+02
      4  -0.280942D+01  0.611998D+00  0.918727D+00  0.257214D+01  0.194607D+02
      5  -0.274637D+01  0.889568D+01  0.100895D+00 -0.674517D+01 -0.448303D+02
      6   0.137316D+02  0.469190D+01 -0.256151D+02 -0.289309D+02  0.167576D+02
               146           147           148           149           150 
      1   0.351420D+01 -0.130812D+02  0.472441D+01  0.465214D+01  0.573322D+01
      2  -0.440334D+01  0.773241D+00 -0.975074D+01 -0.244861D+02  0.331021D+02
      3   0.889135D+00  0.123080D+02  0.502632D+01  0.198339D+02 -0.388354D+02
      4  -0.894858D+01  0.483100D+01 -0.552741D+01 -0.108134D+02  0.782409D+00
      5   0.142537D+02 -0.155120D+01  0.119951D+02  0.112102D+02 -0.179032D+01
      6   0.101217D+01  0.477806D+01  0.821577D+01  0.549797D+02  0.423986D+01
               151           152           153           154           155 
      1  -0.166262D+01  0.913053D+01 -0.492410D+01  0.162810D+01 -0.259349D+01
      2  -0.237134D+01  0.101382D+02 -0.918202D+01  0.480149D+01  0.929233D+01
      3   0.403395D+01 -0.192687D+02  0.141061D+02 -0.642959D+01 -0.669884D+01
      4  -0.356085D+00  0.214617D+01 -0.343459D+01  0.539699D+01  0.113391D+02
      5   0.348860D+01 -0.425428D+01  0.950209D+01 -0.358070D+01 -0.111858D+02
      6  -0.214757D+01  0.932775D+01 -0.419050D+02 -0.123419D+02 -0.189415D+02
               156           157           158           159           160 
      1   0.607985D+01 -0.310959D+01 -0.151411D+02  0.105453D+02  0.217339D+01
      2   0.378353D+01  0.802530D+01  0.349593D+02 -0.439430D+01  0.200745D+01
      3  -0.986338D+01 -0.491571D+01 -0.198182D+02 -0.615100D+01 -0.418084D+01
      4  -0.461206D+01  0.932008D+01  0.114020D+02 -0.338196D+01 -0.774214D+00
      5   0.598716D+01 -0.932915D+01 -0.107477D+02  0.396093D+01  0.200144D+01
      6   0.897480D+01 -0.110691D+02 -0.556487D+02  0.230546D+02  0.291930D+01
               161           162           163           164           165 
      1   0.374794D+01 -0.506316D+01  0.212024D+02 -0.289071D+01 -0.392272D+01
      2   0.103521D+01  0.288759D+01 -0.568807D+01 -0.252798D+01 -0.124085D+02
      3  -0.478315D+01  0.217557D+01 -0.155143D+02  0.541869D+01  0.163312D+02
      4  -0.123253D+01  0.345803D+01 -0.244868D+02  0.108040D+02 -0.675937D+01
      5   0.206715D+01 -0.564908D+01  0.443059D+02 -0.128905D+02  0.156267D+02
      6   0.129319D+02 -0.595936D+01 -0.176301D+02  0.132012D+02 -0.146074D+02
               166           167           168           169           170 
      1  -0.134646D+01  0.108537D+01 -0.327334D+00 -0.358265D+01 -0.111587D+01
      2  -0.157494D+01  0.467708D+01 -0.590877D+01 -0.321453D+01  0.117311D+01
      3   0.292140D+01 -0.576245D+01  0.623611D+01  0.679718D+01 -0.572478D-01
      4   0.710011D+01 -0.410983D+01  0.259654D+01  0.209931D+00  0.143885D-01
      5  -0.533727D+01  0.583568D+01 -0.346617D+01  0.554642D+01 -0.125072D+01
      6   0.651589D+01 -0.683166D+01  0.274066D+01 -0.277224D+01 -0.107689D+01
               171           172           173           174           175 
      1   0.112976D+01 -0.807421D+01 -0.672358D+01  0.239084D+02 -0.333674D+01
      2  -0.853511D+00  0.177683D+02 -0.272154D+01  0.164914D+02 -0.955072D+00
      3  -0.276246D+00 -0.969413D+01  0.944513D+01 -0.403998D+02  0.429181D+01
      4  -0.303934D+01 -0.906932D+01  0.816321D+00  0.445378D+01  0.290081D-01
      5   0.668652D+01  0.689969D+02  0.623508D+01 -0.197140D+02 -0.298657D+01
      6   0.494476D+01  0.649602D+01 -0.147419D+02  0.162675D+02 -0.140484D+02
               176           177           178           179           180 
      1   0.646381D+01 -0.323033D+02  0.990150D+01 -0.239682D+02  0.263361D+02
      2   0.815611D+01 -0.396595D+02  0.953793D+01 -0.278481D+02  0.151784D+02
      3  -0.146199D+02  0.719629D+02 -0.194394D+02  0.518163D+02 -0.415145D+02
      4   0.311197D+01 -0.363889D+01  0.726233D+00 -0.152873D+01  0.474053D+01
      5  -0.130992D+02  0.690940D+01 -0.691498D+01  0.439615D+01 -0.242020D+02
      6  -0.131432D+02 -0.237330D+02  0.728287D+01 -0.118601D+02  0.621350D+02
               181           182           183           184           185 
      1   0.193025D+02  0.189098D+01  0.281715D+01 -0.121822D+00  0.499318D+00
      2  -0.276207D+02 -0.451741D-01  0.233898D+02  0.167423D+01 -0.249014D+01
      3   0.831821D+01 -0.184581D+01 -0.262069D+02 -0.155241D+01  0.199082D+01
      4   0.123092D+02  0.542282D+01 -0.605045D+01  0.614869D+01  0.170805D+01
      5  -0.758404D+02 -0.943279D+01  0.378431D+02  0.259888D+01 -0.659270D+01
      6  -0.993770D+01 -0.129761D+02  0.582276D+01 -0.718305D+01  0.171814D+00
               186           187           188           189           190 
      1   0.382223D+01  0.330206D+01  0.382732D+01 -0.372322D+01 -0.458917D+01
      2   0.172795D+01  0.746318D+01  0.376888D+01 -0.931482D+01 -0.103356D+02
      3  -0.555018D+01 -0.107652D+02 -0.759620D+01  0.130380D+02  0.149248D+02
      4  -0.189263D+01 -0.146799D+00 -0.298962D+00  0.968445D+00 -0.183868D+01
      5  -0.283327D+00  0.110395D+02  0.550248D+00 -0.138832D+02  0.415636D+01
      6   0.897937D+01  0.141368D+01  0.532845D+01 -0.837070D+01 -0.989791D+01
               191           192           193           194           195 
      1   0.561414D+01 -0.170259D+02  0.273615D+01 -0.182597D+02  0.303136D+02
      2   0.397439D+01 -0.212607D+02  0.723370D+00 -0.904845D+01  0.244167D+02
      3  -0.958853D+01  0.382865D+02 -0.345951D+01  0.273082D+02 -0.547303D+02
      4   0.319932D+01 -0.569150D+01  0.321224D+01 -0.161952D+01  0.149920D+01
      5  -0.874209D+01  0.240061D+02 -0.683735D+01  0.648874D+01 -0.468551D+01
      6   0.127571D+02 -0.188729D+02  0.715942D+01 -0.308361D+02  0.489462D+02
               196           197           198           199           200 
      1  -0.669752D+01  0.217112D+02 -0.648141D+02 -0.807421D+01 -0.672358D+01
      2  -0.635961D+01  0.180155D+02 -0.670888D+02  0.177683D+02 -0.272154D+01
      3   0.130571D+02 -0.397267D+02  0.131903D+03 -0.969413D+01  0.944513D+01
      4  -0.290049D+01  0.113274D+01 -0.296342D+01 -0.906932D+01  0.816321D+00
      5   0.148691D+02 -0.362726D+01  0.152395D+02 -0.689969D+02 -0.623508D+01
      6  -0.597299D+01  0.363399D+02 -0.660625D+02 -0.649602D+01  0.147419D+02
               201           202           203           204           205 
      1  -0.239084D+02 -0.333674D+01  0.646381D+01  0.323033D+02 -0.990150D+01
      2  -0.164914D+02 -0.955072D+00  0.815611D+01  0.396595D+02 -0.953793D+01
      3   0.403998D+02  0.429181D+01 -0.146199D+02 -0.719629D+02  0.194394D+02
      4  -0.445378D+01  0.290081D-01  0.311197D+01  0.363889D+01 -0.726233D+00
      5  -0.197140D+02  0.298657D+01  0.130992D+02  0.690940D+01 -0.691498D+01
      6   0.162675D+02  0.140484D+02  0.131432D+02 -0.237330D+02  0.728286D+01
               206           207           208           209           210 
      1   0.239682D+02  0.263361D+02 -0.458917D+01  0.561414D+01  0.170259D+02
      2   0.278481D+02  0.151784D+02 -0.103356D+02  0.397439D+01  0.212607D+02
      3  -0.518163D+02 -0.415145D+02  0.149248D+02 -0.958853D+01 -0.382865D+02
      4   0.152873D+01  0.474053D+01 -0.183868D+01  0.319932D+01  0.569150D+01
      5   0.439615D+01  0.242020D+02 -0.415636D+01  0.874209D+01  0.240061D+02
      6  -0.118601D+02 -0.621350D+02  0.989791D+01 -0.127571D+02 -0.188729D+02
               211           212           213           214           215 
      1   0.273615D+01 -0.182597D+02 -0.303136D+02  0.669752D+01 -0.217112D+02
      2   0.723370D+00 -0.904845D+01 -0.244167D+02  0.635961D+01 -0.180155D+02
      3  -0.345951D+01  0.273082D+02  0.547303D+02 -0.130571D+02  0.397267D+02
      4   0.321224D+01 -0.161952D+01 -0.149920D+01  0.290049D+01 -0.113274D+01
      5   0.683735D+01 -0.648874D+01 -0.468551D+01  0.148691D+02 -0.362726D+01
      6  -0.715942D+01  0.308361D+02  0.489462D+02 -0.597299D+01  0.363399D+02
               216           217           218           219           220 
      1  -0.648141D+02  0.193025D+02  0.189098D+01 -0.281715D+01 -0.121823D+00
      2  -0.670888D+02 -0.276207D+02 -0.451744D-01 -0.233898D+02  0.167423D+01
      3   0.131903D+03  0.831820D+01 -0.184581D+01  0.262069D+02 -0.155241D+01
      4  -0.296342D+01  0.123092D+02  0.542282D+01  0.605045D+01  0.614869D+01
      5  -0.152395D+02  0.758404D+02  0.943279D+01  0.378431D+02 -0.259888D+01
      6   0.660625D+02  0.993770D+01  0.129761D+02  0.582276D+01  0.718305D+01
               221           222           223           224           225 
      1   0.499318D+00 -0.382223D+01 -0.330206D+01 -0.382732D+01 -0.372322D+01
      2  -0.249014D+01 -0.172795D+01 -0.746318D+01 -0.376888D+01 -0.931482D+01
      3   0.199082D+01  0.555018D+01  0.107652D+02  0.759620D+01  0.130380D+02
      4   0.170805D+01  0.189263D+01  0.146799D+00  0.298963D+00  0.968445D+00
      5   0.659270D+01 -0.283327D+00  0.110395D+02  0.550248D+00  0.138832D+02
      6  -0.171814D+00  0.897937D+01  0.141368D+01  0.532845D+01  0.837070D+01
               226           227           228           229           230 
      1  -0.834355D+01  0.351420D+01  0.130812D+02  0.472441D+01  0.465213D+01
      2  -0.618521D+01 -0.440334D+01 -0.773241D+00 -0.975073D+01 -0.244861D+02
      3   0.145288D+02  0.889134D+00 -0.123080D+02  0.502632D+01  0.198339D+02
      4   0.194607D+02 -0.894858D+01 -0.483100D+01 -0.552742D+01 -0.108134D+02
      5   0.448303D+02 -0.142537D+02 -0.155120D+01 -0.119951D+02 -0.112102D+02
      6  -0.167576D+02 -0.101217D+01  0.477806D+01 -0.821577D+01 -0.549797D+02
               231           232           233           234           235 
      1  -0.573322D+01  0.166261D+01 -0.913053D+01 -0.492410D+01  0.212024D+02
      2  -0.331021D+02  0.237134D+01 -0.101382D+02 -0.918202D+01 -0.568807D+01
      3   0.388354D+02 -0.403395D+01  0.192687D+02  0.141061D+02 -0.155143D+02
      4  -0.782409D+00  0.356084D+00 -0.214617D+01 -0.343459D+01 -0.244868D+02
      5  -0.179032D+01  0.348860D+01 -0.425428D+01 -0.950209D+01 -0.443059D+02
      6   0.423986D+01 -0.214757D+01  0.932775D+01  0.419050D+02  0.176301D+02
               236           237           238           239           240 
      1  -0.289071D+01  0.392272D+01 -0.134646D+01  0.108537D+01  0.327334D+00
      2  -0.252798D+01  0.124085D+02 -0.157494D+01  0.467708D+01  0.590877D+01
      3   0.541869D+01 -0.163312D+02  0.292140D+01 -0.576245D+01 -0.623611D+01
      4   0.108040D+02  0.675937D+01  0.710011D+01 -0.410983D+01 -0.259654D+01
      5   0.128905D+02  0.156267D+02  0.533727D+01 -0.583568D+01 -0.346617D+01
      6  -0.132012D+02 -0.146074D+02 -0.651589D+01  0.683166D+01  0.274066D+01
               241           242           243           244           245 
      1   0.358265D+01  0.111587D+01  0.112976D+01  0.162810D+01 -0.259349D+01
      2   0.321453D+01 -0.117311D+01 -0.853510D+00  0.480149D+01  0.929233D+01
      3  -0.679718D+01  0.572478D-01 -0.276246D+00 -0.642959D+01 -0.669884D+01
      4  -0.209931D+00 -0.143885D-01 -0.303934D+01  0.539699D+01  0.113391D+02
      5   0.554642D+01 -0.125072D+01 -0.668652D+01  0.358070D+01  0.111858D+02
      6  -0.277224D+01 -0.107689D+01 -0.494476D+01  0.123419D+02  0.189415D+02
               246           247           248           249           250 
      1  -0.607985D+01 -0.310959D+01 -0.151411D+02 -0.105453D+02 -0.217339D+01
      2  -0.378353D+01  0.802530D+01  0.349593D+02  0.439430D+01 -0.200745D+01
      3   0.986338D+01 -0.491571D+01 -0.198182D+02  0.615100D+01  0.418084D+01
      4   0.461206D+01  0.932008D+01  0.114020D+02  0.338196D+01  0.774214D+00
      5   0.598716D+01  0.932915D+01  0.107477D+02  0.396093D+01  0.200144D+01
      6   0.897480D+01  0.110691D+02  0.556487D+02  0.230546D+02  0.291930D+01
               251           252           253           254           255 
      1  -0.374794D+01 -0.506316D+01 -0.190023D+02  0.927187D+01 -0.412525D+02
      2  -0.103521D+01  0.288758D+01  0.180555D+02 -0.255309D+02  0.520118D+02
      3   0.478315D+01  0.217557D+01  0.946787D+00  0.162590D+02 -0.107593D+02
      4   0.123253D+01  0.345803D+01 -0.121100D+02  0.105756D+02 -0.870040D+01
      5   0.206715D+01  0.564908D+01 -0.370093D+02  0.210212D+02 -0.186428D+02
      6   0.129319D+02  0.595936D+01 -0.118875D+02 -0.860868D+01 -0.387332D+02
               256           257           258           259           260 
      1   0.709149D+01 -0.255426D+01  0.275805D+02 -0.103625D+02  0.264383D+02
      2  -0.554117D+01  0.163779D+02 -0.224749D+02  0.118896D+02 -0.303290D+02
      3  -0.155032D+01 -0.138237D+02 -0.510562D+01 -0.152716D+01  0.389064D+01
      4   0.293361D+01 -0.184190D+01  0.405334D+01  0.133908D+01  0.565440D+01
      5   0.140258D+02 -0.450826D+01  0.683476D+01 -0.136380D+02  0.704150D+01
      6   0.988847D+01  0.120273D+02  0.299295D+02 -0.215949D+02  0.523375D+02
               261           262           263           264           265 
      1  -0.274323D+02  0.409309D+02 -0.140809D+02  0.279271D+02 -0.354989D+01
      2   0.618050D+02 -0.280059D+02  0.196541D+02 -0.431359D+02  0.315955D+01
      3  -0.343727D+02 -0.129250D+02 -0.557313D+01  0.152088D+02  0.390338D+00
      4  -0.718567D+01  0.975054D+01 -0.740174D+00  0.890697D+01  0.601655D+01
      5  -0.584517D+01  0.326183D+02 -0.946429D+01  0.280701D+02 -0.410799D+01
      6  -0.118235D+03  0.157470D+02  0.192752D+01  0.476913D+02  0.201319D+01
               266           267           268           269           270 
      1   0.324246D+01 -0.487000D+01 -0.990525D+00 -0.322072D+01  0.933674D+01
      2  -0.368837D+01  0.276045D+01 -0.488269D+01  0.520560D+01 -0.147650D+02
      3   0.445904D+00  0.210955D+01  0.587322D+01 -0.198487D+01  0.542828D+01
      4  -0.324610D+00  0.280942D+01 -0.611998D+00 -0.918727D+00  0.257214D+01
      5   0.307275D+01 -0.274637D+01  0.889568D+01  0.100896D+00  0.674517D+01
      6   0.548237D+01  0.137316D+02  0.469190D+01 -0.256151D+02  0.289309D+02
               271           272           273           274           275 
      1   0.121180D+02 -0.797358D-01  0.121042D+02  0.106014D+02 -0.137220D+03
      2   0.544648D+01  0.294119D+00 -0.145761D+01 -0.121341D+02  0.123562D+03
      3  -0.175645D+02 -0.214383D+00 -0.106465D+02  0.153267D+01  0.136579D+02
      4   0.287102D+01  0.215018D+02  0.170668D+02 -0.689126D+01 -0.188733D+02
      5  -0.169851D+01  0.132077D+02 -0.314694D+01  0.108829D+02  0.361667D+02
      6   0.144504D+02 -0.935646D+01  0.203989D+02  0.459061D+02 -0.587050D+03
               276           277           278           279           280 
      1   0.168952D+03 -0.254658D+01  0.477524D+02 -0.191800D+02  0.126359D+00
      2  -0.117475D+03  0.349811D+01 -0.390607D+02  0.337498D+02  0.227028D+01
      3  -0.514774D+02 -0.951531D+00 -0.869175D+01 -0.145698D+02 -0.239663D+01
      4   0.172996D+02  0.291243D+02 -0.709282D+00 -0.605402D+00  0.114453D+01
      5  -0.247166D+02 -0.179159D+02 -0.136171D+02  0.656350D+01  0.273804D+00
      6   0.460303D+03 -0.885804D+01  0.170856D+03 -0.931854D+02  0.291037D+01
               281           282           283           284           285 
      1  -0.370913D+00  0.726861D+01 -0.321659D+00 -0.150975D+02 -0.136152D+02
      2   0.226784D+01  0.106582D+01  0.140343D+01  0.470254D+02  0.286526D+02
      3  -0.189693D+01 -0.833443D+01 -0.108178D+01 -0.319279D+02 -0.150375D+02
      4   0.679560D+01 -0.170048D+01  0.755350D+01  0.367421D+01  0.253414D+00
      5   0.385005D+01  0.238361D+01  0.364192D+01 -0.127096D+01 -0.224435D-01
      6  -0.613304D+01 -0.600034D+00 -0.896538D+00  0.553856D+02  0.256476D+02
               286           287           288           289           290 
      1  -0.727242D+00 -0.348458D+01 -0.186827D+02  0.145847D+02 -0.100280D+02
      2   0.106346D+01  0.152085D+02  0.157559D+02  0.419687D+01  0.105753D+02
      3  -0.336217D+00 -0.117239D+02  0.292677D+01 -0.187815D+02 -0.547330D+00
      4   0.331555D+01  0.326429D+01  0.117625D+01  0.207121D+01  0.122769D+02
      5   0.227387D+01 -0.101659D+01  0.109967D+01  0.270468D+00 -0.252889D+01
      6  -0.154544D+01  0.492834D+02  0.248060D+01  0.149878D+02 -0.181809D+02
               291           292           293           294           295 
      1  -0.159773D+00 -0.270140D+01  0.609367D+02 -0.483695D+01  0.658105D+01
      2  -0.109501D+02  0.653233D+01 -0.729062D+02  0.865901D+02 -0.848016D+01
      3   0.111099D+02 -0.383093D+01  0.119696D+02 -0.817532D+02  0.189910D+01
      4   0.165537D+02 -0.150088D+02  0.108235D+02 -0.439928D+01 -0.111175D+02
      5   0.296192D+01 -0.139657D+01 -0.630554D+01  0.891482D+01  0.199969D+02
      6   0.228507D+02 -0.118893D+02  0.174588D+03 -0.105467D+03  0.189134D+02
               296           297           298           299           300 
      1  -0.621336D+02  0.608751D+02 -0.218212D+01 -0.777850D+01 -0.849791D+00
      2   0.774880D+02 -0.546602D+02  0.376328D+02  0.991795D+01  0.617323D+00
      3  -0.153544D+02 -0.621490D+01 -0.354507D+02 -0.213945D+01  0.232468D+00
      4  -0.947210D+01  0.636550D+01 -0.754388D+01  0.937813D+02 -0.221005D+02
      5   0.165496D+02 -0.970849D+01  0.107649D+01 -0.366003D+02  0.607034D+01
      6  -0.260038D+03  0.190048D+03 -0.374966D+02  0.123137D+01 -0.134727D+02
               301           302           303           304           305 
      1   0.269764D+01 -0.503677D+02  0.628372D+02 -0.101567D+02  0.329721D+02
      2  -0.172135D+01  0.653897D+02 -0.453913D+02 -0.158105D+01  0.765719D+02
      3  -0.976297D+00 -0.150220D+02 -0.174459D+02  0.117378D+02 -0.109544D+03
      4   0.332720D+02 -0.316058D+01  0.800014D+01  0.265180D+02 -0.396022D+01
      5  -0.104873D+02  0.520588D+01 -0.957765D+01 -0.303481D+02 -0.232553D+01
      6   0.126695D+02 -0.168056D+03  0.186365D+03 -0.150450D+02  0.771236D+02
               306           307           308           309           310 
      1  -0.460741D+02  0.712341D+00  0.454330D+01 -0.349055D+01  0.177614D+01
      2   0.431660D+02 -0.266112D+01 -0.635760D+01  0.187824D+01 -0.675512D+01
      3   0.290811D+01  0.194877D+01  0.181430D+01  0.161231D+01  0.497898D+01
      4  -0.112305D+02  0.502294D+00 -0.100491D+02  0.395562D+01  0.113512D+02
      5   0.148604D+02 -0.202304D+00  0.305614D+01  0.170694D+00 -0.209694D+01
      6  -0.220664D+03  0.398319D+01  0.677090D+01 -0.413936D+01  0.131900D+01
               311           312           313           314           315 
      1  -0.620186D+02  0.517817D+00  0.750249D-02 -0.844281D+01 -0.488316D+01
      2   0.162527D+03 -0.691395D+01 -0.805949D+00  0.376651D+02  0.723297D+01
      3  -0.100509D+03  0.639614D+01  0.798446D+00 -0.292223D+02 -0.234980D+01
      4  -0.100484D+02 -0.140141D+00  0.228535D+01 -0.164217D+00 -0.107693D+01
      5   0.737504D+00  0.418892D-01  0.118719D+01 -0.121521D+01  0.550240D+00
      6  -0.389427D+02  0.134591D+01 -0.121163D+01  0.113865D+02 -0.781628D+01
               316           317           318           319           320 
      1  -0.468633D+01 -0.637833D+01  0.448691D+01  0.704075D+00  0.466703D+01
      2  -0.603172D+01 -0.260596D+00 -0.458036D+01  0.976509D+01 -0.145177D+03
      3   0.107181D+02  0.663892D+01  0.934572D-01 -0.104692D+02  0.140510D+03
      4  -0.908113D+01  0.408024D+02 -0.425445D+02  0.502409D+01  0.854776D+01
      5   0.101438D+02 -0.356467D+02  0.566608D+02 -0.999338D+01 -0.894023D+01
      6  -0.555328D+02 -0.338706D+01  0.987814D+00  0.362492D+01  0.722898D+02
               321           322           323           324           325 
      1   0.399486D+02  0.650818D+01  0.266795D+02  0.189730D+02  0.866966D+00
      2   0.471374D+02  0.543703D+01 -0.154731D+03  0.217347D+02  0.713697D+00
      3  -0.870860D+02 -0.119452D+02  0.128052D+03 -0.407076D+02 -0.158066D+01
      4   0.566668D+01 -0.387213D+02  0.560187D+01  0.750452D+01  0.220613D-01
      5  -0.123028D+02  0.321080D+02 -0.384691D+00 -0.920802D+01  0.854458D-01
      6   0.248072D+03  0.535221D+01  0.982710D+02  0.766753D+02  0.409663D+01
               326           327           328           329           330 
      1   0.555071D+01 -0.550317D+01  0.259318D+01 -0.348070D+02  0.323878D+02
      2  -0.447686D-01  0.414799D+00 -0.133624D+01  0.213163D+02 -0.159714D+02
      3  -0.550594D+01  0.508838D+01 -0.125694D+01  0.134907D+02 -0.164164D+02
      4  -0.160457D+01  0.456630D+01  0.610148D+01 -0.534720D+01  0.473882D+01
      5   0.207809D+01 -0.501251D+01 -0.432869D+01  0.505452D+01 -0.537044D+01
      6   0.915056D+01 -0.119813D+02  0.610266D+01 -0.629515D+02  0.633573D+02
               331           332           333           334           335 
      1  -0.393675D+01  0.445930D+02 -0.604423D+02  0.394293D+01  0.366018D+00
      2  -0.108316D+01 -0.458093D+01 -0.119856D+02 -0.248271D+02 -0.169087D+02
      3   0.501991D+01 -0.400120D+02  0.724279D+02  0.208841D+02  0.165427D+02
      4  -0.692118D+01  0.599993D+01 -0.707590D+01 -0.190537D+01  0.169320D+02
      5   0.980938D+01 -0.809355D+01  0.113002D+02  0.706241D+01 -0.335148D+02
      6  -0.101379D+02  0.894010D+02 -0.116013D+03 -0.372624D+02  0.288703D+02
               336           337           338           339           340 
      1   0.313456D+01  0.353900D+01 -0.337911D+02 -0.340334D+02 -0.778807D-01
      2   0.274761D+01 -0.150718D+02  0.163865D+03 -0.107845D+03  0.630311D+01
      3  -0.588217D+01  0.115328D+02 -0.130074D+03  0.141878D+03 -0.622522D+01
      4  -0.299647D+02 -0.146968D+02 -0.105940D+02 -0.598405D+01 -0.150282D+01
      5   0.639618D+02  0.272982D+02  0.873250D+01  0.135729D+02  0.139783D+02
      6   0.197183D+02 -0.820880D+00 -0.139198D+03 -0.194530D+03 -0.114956D+02
               341           342           343           344           345 
      1   0.464644D+02  0.677256D+01  0.167829D+01  0.638437D+00  0.202019D+01
      2  -0.101072D+03 -0.998222D+01 -0.162901D+01 -0.172817D+00 -0.178066D+01
      3   0.546072D+02  0.320965D+01 -0.492836D-01 -0.465620D+00 -0.239536D+00
      4   0.993961D+01  0.509501D+01  0.554607D+00 -0.190398D+01  0.238612D+01
      5  -0.245338D+02 -0.768830D+01 -0.102121D+01  0.718912D+01 -0.619824D+01
      6   0.287684D+03  0.850665D+02  0.750671D+01 -0.108880D+01  0.738525D+00
               346           347           348           349           350 
      1  -0.122025D+00 -0.141558D+01 -0.424990D+01 -0.446661D+00  0.220508D+01
      2  -0.175641D+01 -0.354208D+01 -0.198366D+02 -0.300294D+01 -0.431843D+01
      3   0.187843D+01  0.495767D+01  0.240865D+02  0.344960D+01  0.211335D+01
      4   0.112600D+01  0.119774D+00  0.902808D+00 -0.786561D+00  0.592621D+00
      5   0.250523D+01  0.126574D+01  0.198555D+01  0.726017D+01 -0.692047D+00
      6   0.961402D+00 -0.598596D+01 -0.161996D+01 -0.163062D+01  0.123811D+02
               351 
      1  -0.186238D+02
      2  -0.433684D+02
      3   0.619922D+02
      4   0.393287D+00
      5   0.498374D+01
      6  -0.118910D+02

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.219508D+01      0.557934D+01      0.186107D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z         -0.219508D+01     -0.557934D+01     -0.186107D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.253669D+03      0.375899D+02      0.418244D+02
   aniso      0.183455D+03      0.271853D+02      0.302477D+02
   xx         0.133442D+03      0.197740D+02      0.220016D+02
   yx        -0.865866D+01     -0.128308D+01     -0.142762D+01
   yy         0.296385D+03      0.439197D+02      0.488673D+02
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.331181D+03      0.490760D+02      0.546044D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  532.0nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.317742D+03      0.470845D+02      0.523886D+02
   aniso      0.245516D+03      0.363817D+02      0.404801D+02
   xx         0.154996D+03      0.229681D+02      0.255555D+02
   yx        -0.136573D+02     -0.202381D+01     -0.225179D+01
   yy         0.392674D+03      0.581882D+02      0.647431D+02
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.405557D+03      0.600973D+02      0.668673D+02

 ----------------------------------------------------------------------

 Dipole orientation:
    28          0.00000000         -0.00000000         -1.23304630
     7         -0.15664318         -2.89404942         -3.36279032
     7          0.06639553         -2.37889685          1.39216124
     7         -0.06639553          2.37889685          1.39216124
     7          0.15664318          2.89404942         -3.36279032
     6         -0.32957768         -3.56482471         -5.79546310
     1         -0.36016857         -2.17256710         -7.28293645
     6         -0.46614252         -6.21048475         -6.02064287
     1         -0.61539309         -7.25758578         -7.76094268
     6         -0.37378027         -7.19158898         -3.57424500
     1         -0.43324239         -9.15356312         -3.02723354
     6         -0.18340926         -5.10590771         -1.94816024
     6         -0.00000000         -4.72920025          0.68332686
     1          0.10697740         -6.28452989          2.01950874
     6          0.59831375         -1.32401204          3.87124381
     1          2.65407877         -1.04603900          3.98167751
     6         -0.23525201         -2.81712812          6.18258673
     1          0.63905435         -4.68614662          6.20208870
     1         -2.28281939         -3.10054924          6.11140641
     6          0.50494049         -1.35689895          8.57616675
     1          2.56859890         -1.31301384          8.71803038
     1         -0.17628877         -2.35816466         10.24659582
     6         -0.50494049          1.35689895          8.57616675
     1          0.17628877          2.35816466         10.24659582
     1         -2.56859890          1.31301384          8.71803038
     6          0.23525201          2.81712812          6.18258673
     1          2.28281939          3.10054924          6.11140641
     1         -0.63905435          4.68614662          6.20208870
     6         -0.59831375          1.32401204          3.87124381
     1         -2.65407877          1.04603900          3.98167751
     6         -0.00000000          4.72920025          0.68332686
     1         -0.10697740          6.28452989          2.01950874
     6          0.18340926          5.10590771         -1.94816024
     6          0.37378027          7.19158898         -3.57424500
     1          0.43324239          9.15356312         -3.02723354
     6          0.46614252          6.21048475         -6.02064287
     1          0.61539309          7.25758578         -7.76094268
     6          0.32957768          3.56482471         -5.79546310
     1          0.36016857          2.17256710         -7.28293645

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.219508D+01      0.557934D+01      0.186107D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.219508D+01      0.557934D+01      0.186107D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.253669D+03      0.375899D+02      0.418244D+02
   aniso      0.183455D+03      0.271853D+02      0.302477D+02
   xx         0.133442D+03      0.197740D+02      0.220016D+02
   yx         0.865866D+01      0.128308D+01      0.142762D+01
   yy         0.296385D+03      0.439197D+02      0.488673D+02
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.331181D+03      0.490760D+02      0.546044D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  532.0nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.317742D+03      0.470845D+02      0.523886D+02
   aniso      0.245516D+03      0.363817D+02      0.404801D+02
   xx         0.154996D+03      0.229681D+02      0.255555D+02
   yx         0.136573D+02      0.202381D+01      0.225179D+01
   yy         0.392674D+03      0.581882D+02      0.647431D+02
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.405557D+03      0.600973D+02      0.668673D+02

 ----------------------------------------------------------------------

 Test job not archived.
 1\1\GINC-CPN-F15-12\Freq\RLC-PBEPBE\Gen\C16H18N4Ni1\PIERPA\13-Sep-2021
 \0\\#P LC-PBEPBE/Gen Integral=(UltraFineGrid) SCF=(XQC,NoSymm,MaxCyc=1
 20,Tight) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq IOp(1/33=1,3/107
 =0200000000,3/108=0200000000,3/119=1000000000,3/120=1000000000,3/130=-
 1,3/131=-1)\\ROA calculations.\\0,1\Ni,0.,0.,0.6525\N,-0.082892,1.5314
 65,1.779512\N,0.035135,1.258858,-0.7367\N,-0.035135,-1.258858,-0.7367\
 N,0.082892,-1.531465,1.779512\C,-0.174405,1.886424,3.066827\H,-0.19059
 3,1.149673,3.853964\C,-0.246672,3.286447,3.185987\H,-0.325652,3.840549
 ,4.106914\C,-0.197796,3.805625,1.891409\H,-0.229262,4.843857,1.601943\
 C,-0.097056,2.70193,1.030922\C,0.,2.502585,-0.361601\H,0.05661,3.32563
 ,-1.068678\C,0.316614,0.700637,-2.048574\H,1.404478,0.55354,-2.107013\
 C,-0.12449,1.49076,-3.271684\H,0.338173,2.479802,-3.282004\H,-1.208016
 ,1.64074,-3.234017\C,0.267203,0.71804,-4.538312\H,1.359244,0.694817,-4
 .613383\H,-0.093288,1.247887,-5.422265\C,-0.267203,-0.71804,-4.538312\
 H,0.093288,-1.247887,-5.422265\H,-1.359244,-0.694817,-4.613383\C,0.124
 49,-1.49076,-3.271684\H,1.208016,-1.64074,-3.234017\H,-0.338173,-2.479
 802,-3.282004\C,-0.316614,-0.700637,-2.048574\H,-1.404478,-0.55354,-2.
 107013\C,0.,-2.502585,-0.361601\H,-0.05661,-3.32563,-1.068678\C,0.0970
 56,-2.70193,1.030922\C,0.197796,-3.805625,1.891409\H,0.229262,-4.84385
 7,1.601943\C,0.246672,-3.286447,3.185987\H,0.325652,-3.840549,4.106914
 \C,0.174405,-1.886424,3.066827\H,0.190593,-1.149673,3.853964\\Version=
 ES64L-G16RevA.03\State=1-A\HF=-2348.3937412\RMSD=4.972e-09\RMSF=9.903e
 -06\ZeroPoint=0.3198289\Thermal=0.3367628\Dipole=0.,0.,-2.195081\Dipol
 eDeriv=0.200184,0.0413882,0.0000002,-0.0284467,0.9821008,-0.0000001,0.
 ,0.,0.3747123,-0.1496654,0.0159539,0.0022503,0.0479858,-0.7716667,-0.3
 948685,-0.0052971,-0.3618862,0.13086,-0.1675951,-0.1858116,-0.1984948,
 0.0784243,-0.9763239,-1.1107129,0.0304442,-0.1926835,-0.9720868,-0.167
 5951,-0.1858115,0.1984947,0.0784242,-0.976324,1.1107129,-0.0304442,0.1
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 ON A CLEAR DISK YOU CAN SEEK FOREVER.
 Job cpu time:       4 days  5 hours 19 minutes  5.4 seconds.
 Elapsed time:       0 days 12 hours 40 minutes  2.7 seconds.
 File lengths (MBytes):  RWF=   1665 Int=      0 D2E=      0 Chk=     41 Scr=      2
 Normal termination of Gaussian 16 at Mon Sep 13 07:25:41 2021.
